Molecule SMILES: CC1C(CO)N(C)C1=O
Rotational constants A, B, C (GHz): 2.148, 1.43844, 0.93683
Dipole moment mu (Debye): 4.092
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1275.79
Zero-point vibrational energy (Hartree): 0.1695
Internal energy at 0 K (Hartree): -440.307034
Internal energy at 298.15 K (Hartree): -440.29679
Enthalpy at 298.15 K (Hartree): -440.295846
Free energy at 298.15 K (Hartree): -440.342439
Heat capacity at 298.15 K (cal/mol K): 36.002
Atomization energy at 0 K (kcal/mol): -1889.04054342
Atomization energy at 298.15 K (kcal/mol): -1900.387161158
Atomization enthalpy at 298.15 K (kcal/mol): -1911.649065181
Atomization free energy at 298.15 K (kcal/mol): -1754.7529899111