Molecule SMILES: N=COC1(CNC1)C=O
Rotational constants A, B, C (GHz): 2.41014, 1.27229, 0.99279
Dipole moment mu (Debye): 1.895
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1217.6764
Zero-point vibrational energy (Hartree): 0.134179
Internal energy at 0 K (Hartree): -455.111185
Internal energy at 298.15 K (Hartree): -455.101999
Enthalpy at 298.15 K (Hartree): -455.101055
Free energy at 298.15 K (Hartree): -455.146571
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1617.881981849
Atomization energy at 298.15 K (kcal/mol): -1627.226218368
Atomization enthalpy at 298.15 K (kcal/mol): -1636.709134376
Atomization free energy at 298.15 K (kcal/mol): -1503.330841408