Molecule SMILES: CC12NCC1OC2C=O
Rotational constants A, B, C (GHz): 2.46267, 1.47447, 1.2956
Dipole moment mu (Debye): 3.8957
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1067.2137
Zero-point vibrational energy (Hartree): 0.146211
Internal energy at 0 K (Hartree): -439.043946
Internal energy at 298.15 K (Hartree): -439.035413
Enthalpy at 298.15 K (Hartree): -439.034469
Free energy at 298.15 K (Hartree): -439.077362
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1724.2930755421
Atomization energy at 298.15 K (kcal/mol): -1734.936255691
Atomization enthalpy at 298.15 K (kcal/mol): -1745.012167704
Atomization free energy at 298.15 K (kcal/mol): -1602.128368404