Molecule SMILES: CC1(O)C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.25523, 1.7989, 1.40612
Dipole moment mu (Debye): 2.6467
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 998.2571
Zero-point vibrational energy (Hartree): 0.147147
Internal energy at 0 K (Hartree): -439.090599
Internal energy at 298.15 K (Hartree): -439.082221
Enthalpy at 298.15 K (Hartree): -439.081277
Free energy at 298.15 K (Hartree): -439.123298
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1753.568252919
Atomization energy at 298.15 K (kcal/mol): -1764.308696963
Atomization enthalpy at 298.15 K (kcal/mol): -1774.384608976
Atomization free energy at 298.15 K (kcal/mol): -1630.953621828