Molecule SMILES: O=C1OC2CC1C21CC1
Rotational constants A, B, C (GHz): 3.10055, 1.54514, 1.36426
Dipole moment mu (Debye): 4.4514
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 986.9653
Zero-point vibrational energy (Hartree): 0.137496
Internal energy at 0 K (Hartree): -421.823029
Internal energy at 298.15 K (Hartree): -421.816125
Enthalpy at 298.15 K (Hartree): -421.815181
Free energy at 298.15 K (Hartree): -421.854236
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1734.6124610471
Atomization energy at 298.15 K (kcal/mol): -1745.389928122
Atomization enthalpy at 298.15 K (kcal/mol): -1754.87284413
Atomization free energy at 298.15 K (kcal/mol): -1618.055174333