Molecule SMILES: CC1(O)CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.43836, 1.69747, 1.37828
Dipole moment mu (Debye): 3.2479
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1002.5539
Zero-point vibrational energy (Hartree): 0.147668
Internal energy at 0 K (Hartree): -439.089153
Internal energy at 298.15 K (Hartree): -439.080948
Enthalpy at 298.15 K (Hartree): -439.080004
Free energy at 298.15 K (Hartree): -439.121473
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1752.6608749051
Atomization energy at 298.15 K (kcal/mol): -1763.509878006
Atomization enthalpy at 298.15 K (kcal/mol): -1773.585790019
Atomization free energy at 298.15 K (kcal/mol): -1629.808417903