Molecule SMILES: N=COC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.35695, 1.05176, 0.9545
Dipole moment mu (Debye): 3.5008
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1259.492
Zero-point vibrational energy (Hartree): 0.147985
Internal energy at 0 K (Hartree): -401.938139
Internal energy at 298.15 K (Hartree): -401.930127
Enthalpy at 298.15 K (Hartree): -401.929182
Free energy at 298.15 K (Hartree): -401.971137
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1794.574083542
Atomization energy at 298.15 K (kcal/mol): -1805.544823389
Atomization enthalpy at 298.15 K (kcal/mol): -1815.620107893
Atomization free energy at 298.15 K (kcal/mol): -1672.403101314