Molecule SMILES: COC1(C)C2CC1C2O
Rotational constants A, B, C (GHz): 2.88268, 1.41298, 1.13328
Dipole moment mu (Debye): 2.1205
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1150.7127
Zero-point vibrational energy (Hartree): 0.180994
Internal energy at 0 K (Hartree): -424.156602
Internal energy at 298.15 K (Hartree): -424.14732
Enthalpy at 298.15 K (Hartree): -424.146376
Free energy at 298.15 K (Hartree): -424.190553
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -1943.2472808761
Atomization energy at 298.15 K (kcal/mol): -1956.086742525
Atomization enthalpy at 298.15 K (kcal/mol): -1967.941642553
Atomization free energy at 298.15 K (kcal/mol): -1801.6699553141