Molecule SMILES: N=C1OC2(CC1C2)C=O
Rotational constants A, B, C (GHz): 3.28649, 1.41023, 1.16206
Dipole moment mu (Debye): 3.69
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1049.0067
Zero-point vibrational energy (Hartree): 0.124864
Internal energy at 0 K (Hartree): -437.879764
Internal energy at 298.15 K (Hartree): -437.872486
Enthalpy at 298.15 K (Hartree): -437.871542
Free energy at 298.15 K (Hartree): -437.911734
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1621.6100128181
Atomization energy at 298.15 K (kcal/mol): -1631.2636112741
Atomization enthalpy at 298.15 K (kcal/mol): -1640.153531277
Atomization free energy at 298.15 K (kcal/mol): -1511.908889438