Molecule SMILES: O=CC1CCN1CC#C
Rotational constants A, B, C (GHz): 3.33809, 1.01976, 0.88738
Dipole moment mu (Debye): 1.3582
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1322.6687
Zero-point vibrational energy (Hartree): 0.145116
Internal energy at 0 K (Hartree): -401.884146
Internal energy at 298.15 K (Hartree): -401.87481
Enthalpy at 298.15 K (Hartree): -401.873866
Free energy at 298.15 K (Hartree): -401.919552
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1760.692990105
Atomization energy at 298.15 K (kcal/mol): -1770.832908036
Atomization enthalpy at 298.15 K (kcal/mol): -1780.908820049
Atomization free energy at 298.15 K (kcal/mol): -1640.033049549