Molecule SMILES: C1CC1(C2(CC2)O)O
Rotational constants A, B, C (GHz): 3.18421, 1.92305, 1.49733
Dipole moment mu (Debye): 0.0006
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 899.2537
Zero-point vibrational energy (Hartree): 0.151901
Internal energy at 0 K (Hartree): -384.902919
Internal energy at 298.15 K (Hartree): -384.894704
Enthalpy at 298.15 K (Hartree): -384.89376
Free energy at 298.15 K (Hartree): -384.934996
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1688.2495860911
Atomization energy at 298.15 K (kcal/mol): -1699.0923141021
Atomization enthalpy at 298.15 K (kcal/mol): -1709.168853624
Atomization free energy at 298.15 K (kcal/mol): -1567.99438884