Molecule SMILES: O=CC1CN1CCC#C
Rotational constants A, B, C (GHz): 3.81689, 0.70089, 0.62142
Dipole moment mu (Debye): 2.5151
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1735.8099
Zero-point vibrational energy (Hartree): 0.144673
Internal energy at 0 K (Hartree): -401.886999
Internal energy at 298.15 K (Hartree): -401.877427
Enthalpy at 298.15 K (Hartree): -401.876483
Free energy at 298.15 K (Hartree): -401.92247
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1762.483273282
Atomization energy at 298.15 K (kcal/mol): -1772.475099089
Atomization enthalpy at 298.15 K (kcal/mol): -1782.551011102
Atomization free energy at 298.15 K (kcal/mol): -1641.864120811