Molecule SMILES: CC1C2OC2(C)CC1O
Rotational constants A, B, C (GHz): 2.79438, 1.42679, 1.19697
Dipole moment mu (Debye): 2.7648
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1141.2512
Zero-point vibrational energy (Hartree): 0.182307
Internal energy at 0 K (Hartree): -424.237374
Internal energy at 298.15 K (Hartree): -424.228555
Enthalpy at 298.15 K (Hartree): -424.227611
Free energy at 298.15 K (Hartree): -424.270176
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1993.9324378241
Atomization energy at 298.15 K (kcal/mol): -2007.06243614
Atomization enthalpy at 298.15 K (kcal/mol): -2018.917336168
Atomization free energy at 298.15 K (kcal/mol): -1851.634104421