Molecule SMILES: O=C1C2CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 3.1623, 1.52103, 1.35318
Dipole moment mu (Debye): 2.58
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 992.5165
Zero-point vibrational energy (Hartree): 0.135975
Internal energy at 0 K (Hartree): -421.793315
Internal energy at 298.15 K (Hartree): -421.786141
Enthalpy at 298.15 K (Hartree): -421.785197
Free energy at 298.15 K (Hartree): -421.824821
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1715.9666586211
Atomization energy at 298.15 K (kcal/mol): -1726.5746982661
Atomization enthalpy at 298.15 K (kcal/mol): -1736.057614274
Atomization free energy at 298.15 K (kcal/mol): -1599.596997098