Molecule SMILES: COC1C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.86594, 1.45638, 1.21097
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1115.0662
Zero-point vibrational energy (Hartree): 0.184312
Internal energy at 0 K (Hartree): -424.203697
Internal energy at 298.15 K (Hartree): -424.195525
Enthalpy at 298.15 K (Hartree): -424.19458
Free energy at 298.15 K (Hartree): -424.236234
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1972.799817231
Atomization energy at 298.15 K (kcal/mol): -1986.3358138701
Atomization enthalpy at 298.15 K (kcal/mol): -1998.190086389
Atomization free energy at 298.15 K (kcal/mol): -1830.3351939431