Molecule SMILES: CC(C)n1c(=O)onn1
Rotational constants A, B, C (GHz): 2.72383, 1.3617, 1.13372
Dipole moment mu (Debye): 3.8978
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1118.7078
Zero-point vibrational energy (Hartree): 0.123028
Internal energy at 0 K (Hartree): -471.196892
Internal energy at 298.15 K (Hartree): -471.188357
Enthalpy at 298.15 K (Hartree): -471.187412
Free energy at 298.15 K (Hartree): -471.230879
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1523.059724368
Atomization energy at 298.15 K (kcal/mol): -1531.923288993
Atomization enthalpy at 298.15 K (kcal/mol): -1540.812581487
Atomization free energy at 298.15 K (kcal/mol): -1414.008072803