Molecule SMILES: CC1CC2OCOC12C
Rotational constants A, B, C (GHz): 2.16186, 1.67751, 1.4969
Dipole moment mu (Debye): 1.2767
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1053.7062
Zero-point vibrational energy (Hartree): 0.182535
Internal energy at 0 K (Hartree): -424.228651
Internal energy at 298.15 K (Hartree): -424.219997
Enthalpy at 298.15 K (Hartree): -424.219053
Free energy at 298.15 K (Hartree): -424.261599
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1988.4586768171
Atomization energy at 298.15 K (kcal/mol): -2001.692214118
Atomization enthalpy at 298.15 K (kcal/mol): -2013.547114146
Atomization free energy at 298.15 K (kcal/mol): -1846.251959728