Molecule SMILES: ON=C1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.94013, 1.34331, 1.25439
Dipole moment mu (Debye): 1.3683
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1080.9472
Zero-point vibrational energy (Hartree): 0.148979
Internal energy at 0 K (Hartree): -439.026417
Internal energy at 298.15 K (Hartree): -439.01865
Enthalpy at 298.15 K (Hartree): -439.017705
Free energy at 298.15 K (Hartree): -439.058742
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1713.293470281
Atomization energy at 298.15 K (kcal/mol): -1724.417322324
Atomization enthalpy at 298.15 K (kcal/mol): -1734.492606828
Atomization free energy at 298.15 K (kcal/mol): -1590.444150824