Molecule SMILES: CC1(O)CC2NC12C=O
Rotational constants A, B, C (GHz): 2.59772, 1.43593, 1.23292
Dipole moment mu (Debye): 3.3585
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1083.4375
Zero-point vibrational energy (Hartree): 0.145685
Internal energy at 0 K (Hartree): -439.053689
Internal energy at 298.15 K (Hartree): -439.044845
Enthalpy at 298.15 K (Hartree): -439.0439
Free energy at 298.15 K (Hartree): -439.08673
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1730.4068957291
Atomization energy at 298.15 K (kcal/mol): -1740.854920579
Atomization enthalpy at 298.15 K (kcal/mol): -1750.930205083
Atomization free energy at 298.15 K (kcal/mol): -1608.0068727161