Molecule SMILES: CC1CCCN=CO1
Rotational constants A, B, C (GHz): 3.34827, 1.84586, 1.26998
Dipole moment mu (Debye): 2.3449
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 984.549
Zero-point vibrational energy (Hartree): 0.166876
Internal energy at 0 K (Hartree): -365.078498
Internal energy at 298.15 K (Hartree): -365.070653
Enthalpy at 298.15 K (Hartree): -365.069709
Free energy at 298.15 K (Hartree): -365.1108
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1786.1560503071
Atomization energy at 298.15 K (kcal/mol): -1798.1195093921
Atomization enthalpy at 298.15 K (kcal/mol): -1808.789044919
Atomization free energy at 298.15 K (kcal/mol): -1659.304478448