Molecule SMILES: CC1C(=O)C2NCC12O
Rotational constants A, B, C (GHz): 2.18107, 1.59147, 1.38836
Dipole moment mu (Debye): 3.4911
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1042.1137
Zero-point vibrational energy (Hartree): 0.146162
Internal energy at 0 K (Hartree): -439.053973
Internal energy at 298.15 K (Hartree): -439.045135
Enthalpy at 298.15 K (Hartree): -439.044191
Free energy at 298.15 K (Hartree): -439.087369
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1730.585108285
Atomization energy at 298.15 K (kcal/mol): -1741.036898189
Atomization enthalpy at 298.15 K (kcal/mol): -1751.112810202
Atomization free energy at 298.15 K (kcal/mol): -1608.407850967