Molecule SMILES: CC1=CCOC12CCC2
Rotational constants A, B, C (GHz): 2.51666, 1.62618, 1.18928
Dipole moment mu (Debye): 1.509
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1123.6805
Zero-point vibrational energy (Hartree): 0.182677
Internal energy at 0 K (Hartree): -387.095242
Internal energy at 298.15 K (Hartree): -387.086681
Enthalpy at 298.15 K (Hartree): -387.085737
Free energy at 298.15 K (Hartree): -387.128243
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -2041.419181399
Atomization energy at 298.15 K (kcal/mol): -2054.7117045461
Atomization enthalpy at 298.15 K (kcal/mol): -2066.566604574
Atomization free energy at 298.15 K (kcal/mol): -1899.501745959