Molecule SMILES: N=COC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.62413, 1.11065, 1.069
Dipole moment mu (Debye): 2.9162
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1195.5777
Zero-point vibrational energy (Hartree): 0.148548
Internal energy at 0 K (Hartree): -439.075319
Internal energy at 298.15 K (Hartree): -439.067358
Enthalpy at 298.15 K (Hartree): -439.066414
Free energy at 298.15 K (Hartree): -439.108578
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1743.979915399
Atomization energy at 298.15 K (kcal/mol): -1754.9820306961
Atomization enthalpy at 298.15 K (kcal/mol): -1765.057942709
Atomization free energy at 298.15 K (kcal/mol): -1621.7166893481