Molecule SMILES: CC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.60945, 2.50717, 2.19717
Dipole moment mu (Debye): 3.7781
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 648.859
Zero-point vibrational energy (Hartree): 0.114166
Internal energy at 0 K (Hartree): -324.57086
Internal energy at 298.15 K (Hartree): -324.564641
Enthalpy at 298.15 K (Hartree): -324.563697
Free energy at 298.15 K (Hartree): -324.600734
Heat capacity at 298.15 K (cal/mol K): 23.542
Atomization energy at 0 K (kcal/mol): -1372.141927341
Atomization energy at 298.15 K (kcal/mol): -1380.682324831
Atomization enthalpy at 298.15 K (kcal/mol): -1388.387507842
Atomization free energy at 298.15 K (kcal/mol): -1279.635805579