Molecule SMILES: CC1C(C)N(C=O)C1C
Rotational constants A, B, C (GHz): 2.30837, 1.35433, 0.97579
Dipole moment mu (Debye): 4.1257
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1294.0617
Zero-point vibrational energy (Hartree): 0.192901
Internal energy at 0 K (Hartree): -404.375543
Internal energy at 298.15 K (Hartree): -404.36537
Enthalpy at 298.15 K (Hartree): -404.364426
Free energy at 298.15 K (Hartree): -404.41116
Heat capacity at 298.15 K (cal/mol K): 37.005
Atomization energy at 0 K (kcal/mol): -2068.36379035
Atomization energy at 298.15 K (kcal/mol): -2081.532694224
Atomization enthalpy at 298.15 K (kcal/mol): -2093.980590257
Atomization free energy at 298.15 K (kcal/mol): -1921.094330649