Molecule SMILES: CC1(C)CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.2988, 1.44126, 1.32428
Dipole moment mu (Debye): 2.0522
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1123.6543
Zero-point vibrational energy (Hartree): 0.179235
Internal energy at 0 K (Hartree): -424.195433
Internal energy at 298.15 K (Hartree): -424.185446
Enthalpy at 298.15 K (Hartree): -424.184502
Free energy at 298.15 K (Hartree): -424.229424
Heat capacity at 298.15 K (cal/mol K): 38.337
Atomization energy at 0 K (kcal/mol): -1967.6140828551
Atomization energy at 298.15 K (kcal/mol): -1980.0111506591
Atomization enthalpy at 298.15 K (kcal/mol): -1991.8660506871
Atomization free energy at 298.15 K (kcal/mol): -1826.0618576531