Molecule SMILES: CC1(C)CC2CC1O2
Rotational constants A, B, C (GHz): 3.32364, 2.04623, 1.81927
Dipole moment mu (Debye): 1.6265
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 851.2086
Zero-point vibrational energy (Hartree): 0.177955
Internal energy at 0 K (Hartree): -348.992032
Internal energy at 298.15 K (Hartree): -348.984661
Enthalpy at 298.15 K (Hartree): -348.983717
Free energy at 298.15 K (Hartree): -349.022887
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1880.502028457
Atomization energy at 298.15 K (kcal/mol): -1893.6521070611
Atomization enthalpy at 298.15 K (kcal/mol): -1904.914638593
Atomization free energy at 298.15 K (kcal/mol): -1746.3650771081