Molecule SMILES: ON=C1C2CCC1O2
Rotational constants A, B, C (GHz): 4.2831, 1.61349, 1.56682
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 859.3288
Zero-point vibrational energy (Hartree): 0.119718
Internal energy at 0 K (Hartree): -399.721098
Internal energy at 298.15 K (Hartree): -399.714436
Enthalpy at 298.15 K (Hartree): -399.713492
Free energy at 298.15 K (Hartree): -399.751905
Heat capacity at 298.15 K (cal/mol K): 25.777
Atomization energy at 0 K (kcal/mol): -1425.893720772
Atomization energy at 298.15 K (kcal/mol): -1435.044684519
Atomization enthalpy at 298.15 K (kcal/mol): -1443.3422360259
Atomization free energy at 298.15 K (kcal/mol): -1324.58992283