Molecule SMILES: C1CC1(CO)C2(CC2)O
Rotational constants A, B, C (GHz): 2.58097, 1.33823, 1.04107
Dipole moment mu (Debye): 2.3277
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1214.3889
Zero-point vibrational energy (Hartree): 0.180903
Internal energy at 0 K (Hartree): -424.183439
Internal energy at 298.15 K (Hartree): -424.173893
Enthalpy at 298.15 K (Hartree): -424.172949
Free energy at 298.15 K (Hartree): -424.217643
Heat capacity at 298.15 K (cal/mol K): 37.003
Atomization energy at 0 K (kcal/mol): -1960.0877399091
Atomization energy at 298.15 K (kcal/mol): -1972.7615391821
Atomization enthalpy at 298.15 K (kcal/mol): -1984.61643921
Atomization free energy at 298.15 K (kcal/mol): -1818.669174124