Molecule SMILES: CC12NC3(CO)C1OC23
Rotational constants A, B, C (GHz): 3.26904, 1.33083, 1.12084
Dipole moment mu (Debye): 2.7194
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1122.7331
Zero-point vibrational energy (Hartree): 0.146393
Internal energy at 0 K (Hartree): -438.96897
Internal energy at 298.15 K (Hartree): -438.960684
Enthalpy at 298.15 K (Hartree): -438.95974
Free energy at 298.15 K (Hartree): -439.00176
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1677.2449607581
Atomization energy at 298.15 K (kcal/mol): -1688.0431356301
Atomization enthalpy at 298.15 K (kcal/mol): -1698.119047643
Atomization free energy at 298.15 K (kcal/mol): -1554.687432986