Molecule SMILES: COC1C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.54675, 1.49387, 1.17294
Dipole moment mu (Debye): 2.1028
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1144.2927
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -424.207845
Internal energy at 298.15 K (Hartree): -424.199343
Enthalpy at 298.15 K (Hartree): -424.198399
Free energy at 298.15 K (Hartree): -424.240687
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1975.4027245631
Atomization energy at 298.15 K (kcal/mol): -1988.7316432321
Atomization enthalpy at 298.15 K (kcal/mol): -2000.58654326
Atomization free energy at 298.15 K (kcal/mol): -1833.1294915201