Molecule SMILES: CC1CC2C(O1)C2(C)O
Rotational constants A, B, C (GHz): 3.52888, 1.13161, 1.11211
Dipole moment mu (Debye): 0.5111
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1220.2489
Zero-point vibrational energy (Hartree): 0.181294
Internal energy at 0 K (Hartree): -424.218499
Internal energy at 298.15 K (Hartree): -424.209313
Enthalpy at 298.15 K (Hartree): -424.208369
Free energy at 298.15 K (Hartree): -424.252066
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1982.0882054491
Atomization energy at 298.15 K (kcal/mol): -1994.9879079621
Atomization enthalpy at 298.15 K (kcal/mol): -2006.84280799
Atomization free energy at 298.15 K (kcal/mol): -1840.2699164311