Molecule SMILES: CC1(C)C2C(O)CC12O
Rotational constants A, B, C (GHz): 2.30078, 1.54035, 1.16409
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1149.15
Zero-point vibrational energy (Hartree): 0.180102
Internal energy at 0 K (Hartree): -424.194001
Internal energy at 298.15 K (Hartree): -424.184201
Enthalpy at 298.15 K (Hartree): -424.183257
Free energy at 298.15 K (Hartree): -424.227601
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -1966.7154899671
Atomization energy at 298.15 K (kcal/mol): -1979.229901954
Atomization enthalpy at 298.15 K (kcal/mol): -1991.0848019821
Atomization free energy at 298.15 K (kcal/mol): -1824.9179087461