Molecule SMILES: CC1C(=O)C2NC12C
Rotational constants A, B, C (GHz): 3.01274, 1.93655, 1.50849
Dipole moment mu (Debye): 3.9533
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 902.8934
Zero-point vibrational energy (Hartree): 0.141018
Internal energy at 0 K (Hartree): -363.842594
Internal energy at 298.15 K (Hartree): -363.834611
Enthalpy at 298.15 K (Hartree): -363.833667
Free energy at 298.15 K (Hartree): -363.874631
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1638.4667870851
Atomization energy at 298.15 K (kcal/mol): -1648.56654444
Atomization enthalpy at 298.15 K (kcal/mol): -1658.050087957
Atomization free energy at 298.15 K (kcal/mol): -1524.819887113