Molecule SMILES: CC1(C(=O)CCCO1)C
Rotational constants A, B, C (GHz): 2.14731, 1.69443, 1.24268
Dipole moment mu (Debye): 2.565
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1117.2064
Zero-point vibrational energy (Hartree): 0.181634
Internal energy at 0 K (Hartree): -424.262017
Internal energy at 298.15 K (Hartree): -424.252782
Enthalpy at 298.15 K (Hartree): -424.251838
Free energy at 298.15 K (Hartree): -424.295688
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -2009.3961421111
Atomization energy at 298.15 K (kcal/mol): -2022.2650966831
Atomization enthalpy at 298.15 K (kcal/mol): -2034.119996711
Atomization free energy at 298.15 K (kcal/mol): -1867.643114029