Molecule SMILES: O=CN1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.31544, 0.89769, 0.81163
Dipole moment mu (Debye): 3.2457
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1359.8205
Zero-point vibrational energy (Hartree): 0.124019
Internal energy at 0 K (Hartree): -400.744593
Internal energy at 298.15 K (Hartree): -400.736197
Enthalpy at 298.15 K (Hartree): -400.735253
Free energy at 298.15 K (Hartree): -400.778341
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1673.464846542
Atomization energy at 298.15 K (kcal/mol): -1682.4175174451
Atomization enthalpy at 298.15 K (kcal/mol): -1691.307437448
Atomization free energy at 298.15 K (kcal/mol): -1565.135457836