Molecule SMILES: CCCC1C2COC12C
Rotational constants A, B, C (GHz): 3.3143, 0.90619, 0.83353
Dipole moment mu (Debye): 1.5535
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1537.1979
Zero-point vibrational energy (Hartree): 0.204605
Internal energy at 0 K (Hartree): -388.260775
Internal energy at 298.15 K (Hartree): -388.250963
Enthalpy at 298.15 K (Hartree): -388.250018
Free energy at 298.15 K (Hartree): -388.295737
Heat capacity at 298.15 K (cal/mol K): 36.655
Atomization energy at 0 K (kcal/mol): -2144.9500087821
Atomization energy at 298.15 K (kcal/mol): -2159.2346236581
Atomization enthalpy at 298.15 K (kcal/mol): -2172.274888187
Atomization free energy at 298.15 K (kcal/mol): -1990.892156719