Molecule SMILES: OC1C2CC(=O)C1N2
Rotational constants A, B, C (GHz): 3.00922, 2.28566, 1.87571
Dipole moment mu (Debye): 3.8582
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 759.9941
Zero-point vibrational energy (Hartree): 0.120153
Internal energy at 0 K (Hartree): -399.779328
Internal energy at 298.15 K (Hartree): -399.772755
Enthalpy at 298.15 K (Hartree): -399.77181
Free energy at 298.15 K (Hartree): -399.809897
Heat capacity at 298.15 K (cal/mol K): 25.741
Atomization energy at 0 K (kcal/mol): -1462.4335698421
Atomization energy at 298.15 K (kcal/mol): -1471.6403818901
Atomization enthalpy at 298.15 K (kcal/mol): -1479.937305888
Atomization free energy at 298.15 K (kcal/mol): -1360.980424758