Molecule SMILES: OCC1C2CC(C#C)N12
Rotational constants A, B, C (GHz): 2.28002, 1.45409, 1.06756
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1161.0593
Zero-point vibrational energy (Hartree): 0.146554
Internal energy at 0 K (Hartree): -401.848231
Internal energy at 298.15 K (Hartree): -401.83942
Enthalpy at 298.15 K (Hartree): -401.838476
Free energy at 298.15 K (Hartree): -401.881824
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1738.1560043701
Atomization energy at 298.15 K (kcal/mol): -1748.6253645261
Atomization enthalpy at 298.15 K (kcal/mol): -1758.701276539
Atomization free energy at 298.15 K (kcal/mol): -1616.358389997