Molecule SMILES: O=CC1OC2CCC12
Rotational constants A, B, C (GHz): 3.57671, 1.89809, 1.71795
Dipole moment mu (Debye): 3.5458
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 819.4523
Zero-point vibrational energy (Hartree): 0.130127
Internal energy at 0 K (Hartree): -383.70694
Internal energy at 298.15 K (Hartree): -383.699863
Enthalpy at 298.15 K (Hartree): -383.698919
Free energy at 298.15 K (Hartree): -383.738999
Heat capacity at 298.15 K (cal/mol K): 25.914
Atomization energy at 0 K (kcal/mol): -1565.613619694
Atomization energy at 298.15 K (kcal/mol): -1575.393347459
Atomization enthalpy at 298.15 K (kcal/mol): -1584.283894971
Atomization free energy at 298.15 K (kcal/mol): -1458.718089053