Molecule SMILES: CC1C2NC(=O)C12C
Rotational constants A, B, C (GHz): 2.50609, 2.19514, 1.71392
Dipole moment mu (Debye): 3.6084
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 868.7331
Zero-point vibrational energy (Hartree): 0.141729
Internal energy at 0 K (Hartree): -363.865882
Internal energy at 298.15 K (Hartree): -363.857917
Enthalpy at 298.15 K (Hartree): -363.856973
Free energy at 298.15 K (Hartree): -363.897854
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1653.080216677
Atomization energy at 298.15 K (kcal/mol): -1663.191269194
Atomization enthalpy at 298.15 K (kcal/mol): -1672.674812711
Atomization free energy at 298.15 K (kcal/mol): -1539.39252862