Molecule SMILES: CC1C(C)C2(O)CC12O
Rotational constants A, B, C (GHz): 1.96006, 1.74827, 1.12851
Dipole moment mu (Debye): 1.3565
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1165.3358
Zero-point vibrational energy (Hartree): 0.179942
Internal energy at 0 K (Hartree): -424.195036
Internal energy at 298.15 K (Hartree): -424.18511
Enthalpy at 298.15 K (Hartree): -424.184165
Free energy at 298.15 K (Hartree): -424.228898
Heat capacity at 298.15 K (cal/mol K): 37.918
Atomization energy at 0 K (kcal/mol): -1967.3649617821
Atomization energy at 298.15 K (kcal/mol): -1979.8003076351
Atomization enthalpy at 298.15 K (kcal/mol): -1991.654580154
Atomization free energy at 298.15 K (kcal/mol): -1825.7317879191