Molecule SMILES: CC1C(O)C2NC12C
Rotational constants A, B, C (GHz): 3.12196, 1.94079, 1.50127
Dipole moment mu (Debye): 2.8444
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 918.4061
Zero-point vibrational energy (Hartree): 0.165158
Internal energy at 0 K (Hartree): -365.027475
Internal energy at 298.15 K (Hartree): -365.019204
Enthalpy at 298.15 K (Hartree): -365.01826
Free energy at 298.15 K (Hartree): -365.059626
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1754.1386586
Atomization energy at 298.15 K (kcal/mol): -1765.834798851
Atomization enthalpy at 298.15 K (kcal/mol): -1776.504334378
Atomization free energy at 298.15 K (kcal/mol): -1627.192332882