Molecule SMILES: N=C1OC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.66485, 1.53302, 1.45464
Dipole moment mu (Debye): 4.5476
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 932.4442
Zero-point vibrational energy (Hartree): 0.126697
Internal energy at 0 K (Hartree): -437.873667
Internal energy at 298.15 K (Hartree): -437.86713
Enthalpy at 298.15 K (Hartree): -437.866185
Free energy at 298.15 K (Hartree): -437.904771
Heat capacity at 298.15 K (cal/mol K): 26.23
Atomization energy at 0 K (kcal/mol): -1617.7840904451
Atomization energy at 298.15 K (kcal/mol): -1627.90267307
Atomization enthalpy at 298.15 K (kcal/mol): -1636.791965564
Atomization free energy at 298.15 K (kcal/mol): -1507.539544271