Molecule SMILES: ON=C1C=CCCC1O
Rotational constants A, B, C (GHz): 2.37583, 1.49936, 0.95633
Dipole moment mu (Debye): 1.7292
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1201.5688
Zero-point vibrational energy (Hartree): 0.148343
Internal energy at 0 K (Hartree): -439.065791
Internal energy at 298.15 K (Hartree): -439.057413
Enthalpy at 298.15 K (Hartree): -439.056469
Free energy at 298.15 K (Hartree): -439.098547
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1738.001009647
Atomization energy at 298.15 K (kcal/mol): -1748.741453691
Atomization enthalpy at 298.15 K (kcal/mol): -1758.817365704
Atomization free energy at 298.15 K (kcal/mol): -1615.422146569