Molecule SMILES: CC1(C)CC2OC12CO
Rotational constants A, B, C (GHz): 2.55485, 1.33678, 1.18056
Dipole moment mu (Debye): 2.03
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1175.1683
Zero-point vibrational energy (Hartree): 0.18065
Internal energy at 0 K (Hartree): -424.195007
Internal energy at 298.15 K (Hartree): -424.185642
Enthalpy at 298.15 K (Hartree): -424.184697
Free energy at 298.15 K (Hartree): -424.228499
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1967.346764021
Atomization energy at 298.15 K (kcal/mol): -1980.134142423
Atomization enthalpy at 298.15 K (kcal/mol): -1991.9884149421
Atomization free energy at 298.15 K (kcal/mol): -1825.4814118281