Molecule SMILES: N=COC1C2CC1O2
Rotational constants A, B, C (GHz): 6.75743, 1.17131, 1.12792
Dipole moment mu (Debye): 1.5802
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1047.3623
Zero-point vibrational energy (Hartree): 0.118468
Internal energy at 0 K (Hartree): -399.715282
Internal energy at 298.15 K (Hartree): -399.708253
Enthalpy at 298.15 K (Hartree): -399.707308
Free energy at 298.15 K (Hartree): -399.747656
Heat capacity at 298.15 K (cal/mol K): 25.562
Atomization energy at 0 K (kcal/mol): -1422.244128428
Atomization energy at 298.15 K (kcal/mol): -1431.164796372
Atomization enthalpy at 298.15 K (kcal/mol): -1439.46172037
Atomization free energy at 298.15 K (kcal/mol): -1321.923637089