Molecule SMILES: ON=C1CCCC1C=O
Rotational constants A, B, C (GHz): 2.22695, 1.36979, 0.92203
Dipole moment mu (Debye): 2.3691
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1254.2591
Zero-point vibrational energy (Hartree): 0.146966
Internal energy at 0 K (Hartree): -439.072077
Internal energy at 298.15 K (Hartree): -439.063288
Enthalpy at 298.15 K (Hartree): -439.062344
Free energy at 298.15 K (Hartree): -439.10636
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1741.945531221
Atomization energy at 298.15 K (kcal/mol): -1752.4280690661
Atomization enthalpy at 298.15 K (kcal/mol): -1762.503981079
Atomization free energy at 298.15 K (kcal/mol): -1620.324874386