Molecule SMILES: CC1N(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.91803, 1.61252, 1.40667
Dipole moment mu (Debye): 3.7819
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1003.6671
Zero-point vibrational energy (Hartree): 0.162882
Internal energy at 0 K (Hartree): -365.073016
Internal energy at 298.15 K (Hartree): -365.063746
Enthalpy at 298.15 K (Hartree): -365.062802
Free energy at 298.15 K (Hartree): -365.10634
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1782.716045969
Atomization energy at 298.15 K (kcal/mol): -1793.785304729
Atomization enthalpy at 298.15 K (kcal/mol): -1804.454840256
Atomization free energy at 298.15 K (kcal/mol): -1656.505788308