Molecule SMILES: O=C1CC2CC(C#C)N12
Rotational constants A, B, C (GHz): 2.58634, 1.71458, 1.19715
Dipole moment mu (Debye): 3.6268
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1025.4661
Zero-point vibrational energy (Hartree): 0.123696
Internal energy at 0 K (Hartree): -400.69876
Internal energy at 298.15 K (Hartree): -400.690957
Enthalpy at 298.15 K (Hartree): -400.690013
Free energy at 298.15 K (Hartree): -400.731314
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1644.7042265451
Atomization energy at 298.15 K (kcal/mol): -1654.0290102851
Atomization enthalpy at 298.15 K (kcal/mol): -1662.918930288
Atomization free energy at 298.15 K (kcal/mol): -1535.6255920931