Molecule SMILES: N=COC1CC=CCO1
Rotational constants A, B, C (GHz): 4.44938, 0.97173, 0.82653
Dipole moment mu (Debye): 4.0093
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1367.1285
Zero-point vibrational energy (Hartree): 0.148111
Internal energy at 0 K (Hartree): -439.089348
Internal energy at 298.15 K (Hartree): -439.08098
Enthalpy at 298.15 K (Hartree): -439.080036
Free energy at 298.15 K (Hartree): -439.123014
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1752.78323916
Atomization energy at 298.15 K (kcal/mol): -1763.529958294
Atomization enthalpy at 298.15 K (kcal/mol): -1773.605870307
Atomization free energy at 298.15 K (kcal/mol): -1630.775409272