Molecule SMILES: OC1CC2C1C1CC21O
Rotational constants A, B, C (GHz): 3.93143, 1.17759, 1.09961
Dipole moment mu (Debye): 2.4508
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1143.9066
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -422.959326
Internal energy at 298.15 K (Hartree): -422.951203
Enthalpy at 298.15 K (Hartree): -422.950259
Free energy at 298.15 K (Hartree): -422.9915
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1819.797435306
Atomization energy at 298.15 K (kcal/mol): -1831.5870743981
Atomization enthalpy at 298.15 K (kcal/mol): -1842.255982416
Atomization free energy at 298.15 K (kcal/mol): -1690.4759880231