Molecule SMILES: CC1COC2CC2(C)O1
Rotational constants A, B, C (GHz): 2.50131, 1.55394, 1.13491
Dipole moment mu (Debye): 0.6025
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1160.8802
Zero-point vibrational energy (Hartree): 0.181624
Internal energy at 0 K (Hartree): -424.212783
Internal energy at 298.15 K (Hartree): -424.203893
Enthalpy at 298.15 K (Hartree): -424.202949
Free energy at 298.15 K (Hartree): -424.245864
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1978.5013640051
Atomization energy at 298.15 K (kcal/mol): -1991.586809182
Atomization enthalpy at 298.15 K (kcal/mol): -2003.44170921
Atomization free energy at 298.15 K (kcal/mol): -1836.378105613