Molecule SMILES: O=CN1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.21912, 1.5844, 1.00304
Dipole moment mu (Debye): 3.8264
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1151.5625
Zero-point vibrational energy (Hartree): 0.123778
Internal energy at 0 K (Hartree): -400.74036
Internal energy at 298.15 K (Hartree): -400.731986
Enthalpy at 298.15 K (Hartree): -400.731042
Free energy at 298.15 K (Hartree): -400.774065
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1670.808600945
Atomization energy at 298.15 K (kcal/mol): -1679.775077046
Atomization enthalpy at 298.15 K (kcal/mol): -1688.664997049
Atomization free energy at 298.15 K (kcal/mol): -1562.452229352