Molecule SMILES: OC1CN2C1C(O)C2=N
Rotational constants A, B, C (GHz): 2.3993, 1.55378, 1.2057
Dipole moment mu (Debye): 2.9096
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1065.2551
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -455.088773
Internal energy at 298.15 K (Hartree): -455.080486
Enthalpy at 298.15 K (Hartree): -455.079541
Free energy at 298.15 K (Hartree): -455.121874
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1603.8182501411
Atomization energy at 298.15 K (kcal/mol): -1613.7266172511
Atomization enthalpy at 298.15 K (kcal/mol): -1623.20890575
Atomization free energy at 298.15 K (kcal/mol): -1487.833251635