Molecule SMILES: CCCC1OC2CC12O
Rotational constants A, B, C (GHz): 3.42628, 0.88686, 0.81465
Dipole moment mu (Debye): 2.0953
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1515.7381
Zero-point vibrational energy (Hartree): 0.180623
Internal energy at 0 K (Hartree): -424.182672
Internal energy at 298.15 K (Hartree): -424.173142
Enthalpy at 298.15 K (Hartree): -424.172197
Free energy at 298.15 K (Hartree): -424.217292
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1959.6064405061
Atomization energy at 298.15 K (kcal/mol): -1972.290279923
Atomization enthalpy at 298.15 K (kcal/mol): -1984.144552442
Atomization free energy at 298.15 K (kcal/mol): -1818.448918465