Molecule SMILES: CC1OCCC2CC1C2
Rotational constants A, B, C (GHz): 2.46438, 1.66912, 1.25543
Dipole moment mu (Debye): 1.0724
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1115.606
Zero-point vibrational energy (Hartree): 0.208563
Internal energy at 0 K (Hartree): -388.292064
Internal energy at 298.15 K (Hartree): -388.284045
Enthalpy at 298.15 K (Hartree): -388.283101
Free energy at 298.15 K (Hartree): -388.323985
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -2164.584137883
Atomization energy at 298.15 K (kcal/mol): -2179.993876396
Atomization enthalpy at 298.15 K (kcal/mol): -2193.034768434
Atomization free energy at 298.15 K (kcal/mol): -2008.618030951