Molecule SMILES: ON=C1C2C3C1CC23O
Rotational constants A, B, C (GHz): 4.53539, 1.12302, 1.0489
Dipole moment mu (Debye): 0.8607
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1134.4132
Zero-point vibrational energy (Hartree): 0.123543
Internal energy at 0 K (Hartree): -437.779977
Internal energy at 298.15 K (Hartree): -437.772309
Enthalpy at 298.15 K (Hartree): -437.771365
Free energy at 298.15 K (Hartree): -437.811847
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1558.992772235
Atomization energy at 298.15 K (kcal/mol): -1568.4016421811
Atomization enthalpy at 298.15 K (kcal/mol): -1577.291562184
Atomization free energy at 298.15 K (kcal/mol): -1449.228897955