Molecule SMILES: OC1CC2NC2(C1)C=O
Rotational constants A, B, C (GHz): 3.71043, 1.18632, 1.12522
Dipole moment mu (Debye): 2.1698
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1122.0131
Zero-point vibrational energy (Hartree): 0.148971
Internal energy at 0 K (Hartree): -439.089397
Internal energy at 298.15 K (Hartree): -439.08164
Enthalpy at 298.15 K (Hartree): -439.080696
Free energy at 298.15 K (Hartree): -439.121498
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1752.8139871011
Atomization energy at 298.15 K (kcal/mol): -1763.944114234
Atomization enthalpy at 298.15 K (kcal/mol): -1774.020026247
Atomization free energy at 298.15 K (kcal/mol): -1629.824105628