Molecule SMILES: N=C1OC2C(CC12)C=O
Rotational constants A, B, C (GHz): 5.09791, 1.03593, 0.94114
Dipole moment mu (Debye): 1.8015
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1204.0721
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -437.87386
Internal energy at 298.15 K (Hartree): -437.866183
Enthalpy at 298.15 K (Hartree): -437.865239
Free energy at 298.15 K (Hartree): -437.906756
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1617.905199682
Atomization energy at 298.15 K (kcal/mol): -1627.308422047
Atomization enthalpy at 298.15 K (kcal/mol): -1636.19834205
Atomization free energy at 298.15 K (kcal/mol): -1508.785149636