Molecule SMILES: COC1COCC2CC12
Rotational constants A, B, C (GHz): 2.9, 1.3095, 1.00276
Dipole moment mu (Debye): 0.4357
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1237.6949
Zero-point vibrational energy (Hartree): 0.183833
Internal energy at 0 K (Hartree): -424.200244
Internal energy at 298.15 K (Hartree): -424.191634
Enthalpy at 298.15 K (Hartree): -424.19069
Free energy at 298.15 K (Hartree): -424.233762
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1970.6330286541
Atomization energy at 298.15 K (kcal/mol): -1983.8941763511
Atomization enthalpy at 298.15 K (kcal/mol): -1995.749076379
Atomization free energy at 298.15 K (kcal/mol): -1828.783991695