Molecule SMILES: COC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.85932, 1.60881, 1.09806
Dipole moment mu (Debye): 2.0902
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1082.0556
Zero-point vibrational energy (Hartree): 0.140098
Internal energy at 0 K (Hartree): -363.778046
Internal energy at 298.15 K (Hartree): -363.769214
Enthalpy at 298.15 K (Hartree): -363.76827
Free energy at 298.15 K (Hartree): -363.811868
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1597.9623361531
Atomization energy at 298.15 K (kcal/mol): -1607.529338367
Atomization enthalpy at 298.15 K (kcal/mol): -1617.012881884
Atomization free energy at 298.15 K (kcal/mol): -1485.435539746