Molecule SMILES: CC1(O)CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.5966, 1.3263, 1.17733
Dipole moment mu (Debye): 1.1637
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1170.7122
Zero-point vibrational energy (Hartree): 0.180369
Internal energy at 0 K (Hartree): -424.20225
Internal energy at 298.15 K (Hartree): -424.192691
Enthalpy at 298.15 K (Hartree): -424.191747
Free energy at 298.15 K (Hartree): -424.23583
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -1971.8918117081
Atomization energy at 298.15 K (kcal/mol): -1984.5574533641
Atomization enthalpy at 298.15 K (kcal/mol): -1996.412353392
Atomization free energy at 298.15 K (kcal/mol): -1830.0816803071