Molecule SMILES: OCCCC12CC1CC2
Rotational constants A, B, C (GHz): 4.61576, 0.67202, 0.64707
Dipole moment mu (Debye): 1.5625
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1810.1627
Zero-point vibrational energy (Hartree): 0.205607
Internal energy at 0 K (Hartree): -388.260068
Internal energy at 298.15 K (Hartree): -388.250347
Enthalpy at 298.15 K (Hartree): -388.249403
Free energy at 298.15 K (Hartree): -388.295411
Heat capacity at 298.15 K (cal/mol K): 36.189
Atomization energy at 0 K (kcal/mol): -2144.506359919
Atomization energy at 298.15 K (kcal/mol): -2158.8480781141
Atomization enthalpy at 298.15 K (kcal/mol): -2171.888970152
Atomization free energy at 298.15 K (kcal/mol): -1990.687588785