Molecule SMILES: N=COC1CC1C#C
Rotational constants A, B, C (GHz): 2.97428, 1.68192, 1.17607
Dipole moment mu (Debye): 3.226
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1001.7394
Zero-point vibrational energy (Hartree): 0.117005
Internal energy at 0 K (Hartree): -362.603821
Internal energy at 298.15 K (Hartree): -362.595709
Enthalpy at 298.15 K (Hartree): -362.594765
Free energy at 298.15 K (Hartree): -362.636777
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1488.977200542
Atomization energy at 298.15 K (kcal/mol): -1497.218903748
Atomization enthalpy at 298.15 K (kcal/mol): -1505.516455255
Atomization free energy at 298.15 K (kcal/mol): -1389.277943113