Molecule SMILES: N=C1OC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.85224, 1.90772, 1.51938
Dipole moment mu (Debye): 2.8992
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 917.7426
Zero-point vibrational energy (Hartree): 0.15166
Internal energy at 0 K (Hartree): -401.966083
Internal energy at 298.15 K (Hartree): -401.959558
Enthalpy at 298.15 K (Hartree): -401.958613
Free energy at 298.15 K (Hartree): -401.996903
Heat capacity at 298.15 K (cal/mol K): 27.125
Atomization energy at 0 K (kcal/mol): -1812.109195038
Atomization energy at 298.15 K (kcal/mol): -1824.013040768
Atomization enthalpy at 298.15 K (kcal/mol): -1834.088325272
Atomization free energy at 298.15 K (kcal/mol): -1688.571498208