Molecule SMILES: O=C(C#C)C1CN2CC12
Rotational constants A, B, C (GHz): 3.41723, 1.18341, 1.06037
Dipole moment mu (Debye): 2.727
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1149.503
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -400.671412
Internal energy at 298.15 K (Hartree): -400.663198
Enthalpy at 298.15 K (Hartree): -400.662254
Free energy at 298.15 K (Hartree): -400.705399
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1627.543110413
Atomization energy at 298.15 K (kcal/mol): -1636.6099879541
Atomization enthalpy at 298.15 K (kcal/mol): -1645.499907957
Atomization free energy at 298.15 K (kcal/mol): -1519.363696358