Molecule SMILES: OC1CC1N1CC1C#C
Rotational constants A, B, C (GHz): 3.30523, 1.09849, 0.90178
Dipole moment mu (Debye): 2.3979
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1285.1831
Zero-point vibrational energy (Hartree): 0.14559
Internal energy at 0 K (Hartree): -401.854639
Internal energy at 298.15 K (Hartree): -401.84575
Enthalpy at 298.15 K (Hartree): -401.844806
Free energy at 298.15 K (Hartree): -401.888611
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1742.177082042
Atomization energy at 298.15 K (kcal/mol): -1752.5974964961
Atomization enthalpy at 298.15 K (kcal/mol): -1762.673408509
Atomization free energy at 298.15 K (kcal/mol): -1620.61729358