Molecule SMILES: CCCC1COC11CC1
Rotational constants A, B, C (GHz): 3.21181, 0.88019, 0.76418
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1602.3951
Zero-point vibrational energy (Hartree): 0.20454
Internal energy at 0 K (Hartree): -388.262911
Internal energy at 298.15 K (Hartree): -388.253094
Enthalpy at 298.15 K (Hartree): -388.25215
Free energy at 298.15 K (Hartree): -388.298455
Heat capacity at 298.15 K (cal/mol K): 36.346
Atomization energy at 0 K (kcal/mol): -2146.290368006
Atomization energy at 298.15 K (kcal/mol): -2160.571845337
Atomization enthalpy at 298.15 K (kcal/mol): -2173.612737375
Atomization free energy at 298.15 K (kcal/mol): -1992.597726181