Molecule SMILES: CCCC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.51073, 1.01521, 0.90672
Dipole moment mu (Debye): 1.7127
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1376.2915
Zero-point vibrational energy (Hartree): 0.181606
Internal energy at 0 K (Hartree): -424.160956
Internal energy at 298.15 K (Hartree): -424.152126
Enthalpy at 298.15 K (Hartree): -424.151182
Free energy at 298.15 K (Hartree): -424.194729
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -1945.9794550621
Atomization energy at 298.15 K (kcal/mol): -1959.102550779
Atomization enthalpy at 298.15 K (kcal/mol): -1970.957450807
Atomization free energy at 298.15 K (kcal/mol): -1804.290432898