Molecule SMILES: CC1CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.28846, 2.18717, 1.79333
Dipole moment mu (Debye): 1.2407
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 873.7301
Zero-point vibrational energy (Hartree): 0.152388
Internal energy at 0 K (Hartree): -384.903671
Internal energy at 298.15 K (Hartree): -384.895285
Enthalpy at 298.15 K (Hartree): -384.894341
Free energy at 298.15 K (Hartree): -384.93578
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1688.721472859
Atomization energy at 298.15 K (kcal/mol): -1699.4568968311
Atomization enthalpy at 298.15 K (kcal/mol): -1709.533436353
Atomization free energy at 298.15 K (kcal/mol): -1568.4863558961