Molecule SMILES: CCCC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.81821, 0.95832, 0.89625
Dipole moment mu (Debye): 4.1133
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1316.7595
Zero-point vibrational energy (Hartree): 0.153195
Internal energy at 0 K (Hartree): -384.980684
Internal energy at 298.15 K (Hartree): -384.972338
Enthalpy at 298.15 K (Hartree): -384.971394
Free energy at 298.15 K (Hartree): -385.014209
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1737.0478234761
Atomization energy at 298.15 K (kcal/mol): -1747.8083478081
Atomization enthalpy at 298.15 K (kcal/mol): -1757.88488733
Atomization free energy at 298.15 K (kcal/mol): -1617.7012592571