Molecule SMILES: CC1(C)CC2OC2CO1
Rotational constants A, B, C (GHz): 2.77438, 1.46871, 1.32795
Dipole moment mu (Debye): 1.0199
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1081.5617
Zero-point vibrational energy (Hartree): 0.182434
Internal energy at 0 K (Hartree): -424.221627
Internal energy at 298.15 K (Hartree): -424.213149
Enthalpy at 298.15 K (Hartree): -424.212205
Free energy at 298.15 K (Hartree): -424.253905
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1984.0510536011
Atomization energy at 298.15 K (kcal/mol): -1997.3950324861
Atomization enthalpy at 298.15 K (kcal/mol): -2009.249932514
Atomization free energy at 298.15 K (kcal/mol): -1841.423905482