Molecule SMILES: CC1NC2(C)C1OC2=O
Rotational constants A, B, C (GHz): 2.5173, 1.58818, 1.23136
Dipole moment mu (Debye): 4.897
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1077.3316
Zero-point vibrational energy (Hartree): 0.146942
Internal energy at 0 K (Hartree): -439.089229
Internal energy at 298.15 K (Hartree): -439.080704
Enthalpy at 298.15 K (Hartree): -439.07976
Free energy at 298.15 K (Hartree): -439.12215
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1752.708565589
Atomization energy at 298.15 K (kcal/mol): -1763.3567658101
Atomization enthalpy at 298.15 K (kcal/mol): -1773.432677823
Atomization free energy at 298.15 K (kcal/mol): -1630.233241496