Molecule SMILES: CC1(CC1)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.32408, 1.46528, 1.16929
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1159.5389
Zero-point vibrational energy (Hartree): 0.18029
Internal energy at 0 K (Hartree): -424.186715
Internal energy at 298.15 K (Hartree): -424.177143
Enthalpy at 298.15 K (Hartree): -424.176199
Free energy at 298.15 K (Hartree): -424.220642
Heat capacity at 298.15 K (cal/mol K): 37.672
Atomization energy at 0 K (kcal/mol): -1962.1434593931
Atomization energy at 298.15 K (kcal/mol): -1974.8009434321
Atomization enthalpy at 298.15 K (kcal/mol): -1986.65584346
Atomization free energy at 298.15 K (kcal/mol): -1820.5510736151