Molecule SMILES: CCc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.87664, 1.27847, 1.09256
Dipole moment mu (Debye): 5.667
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1036.055
Zero-point vibrational energy (Hartree): 0.107499
Internal energy at 0 K (Hartree): -415.892853
Internal energy at 298.15 K (Hartree): -415.885456
Enthalpy at 298.15 K (Hartree): -415.884512
Free energy at 298.15 K (Hartree): -415.925136
Heat capacity at 298.15 K (cal/mol K): 26.369
Atomization energy at 0 K (kcal/mol): -1385.0673577231
Atomization energy at 298.15 K (kcal/mol): -1392.867922102
Atomization enthalpy at 298.15 K (kcal/mol): -1400.572477604
Atomization free energy at 298.15 K (kcal/mol): -1291.0671370321