Molecule SMILES: O=CC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 3.05737, 1.46076, 1.19266
Dipole moment mu (Debye): 3.2726
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1041.9259
Zero-point vibrational energy (Hartree): 0.136474
Internal energy at 0 K (Hartree): -421.805392
Internal energy at 298.15 K (Hartree): -421.798073
Enthalpy at 298.15 K (Hartree): -421.797129
Free energy at 298.15 K (Hartree): -421.837669
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1723.5450848141
Atomization energy at 298.15 K (kcal/mol): -1734.0621356541
Atomization enthalpy at 298.15 K (kcal/mol): -1743.545051662
Atomization free energy at 298.15 K (kcal/mol): -1607.6592327301