Molecule SMILES: CCC(O)CCC(C)C
Rotational constants A, B, C (GHz): 3.8045, 0.59131, 0.53503
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 93.56
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 2209.3268
Zero-point vibrational energy (Hartree): 0.249335
Internal energy at 0 K (Hartree): -390.710149
Internal energy at 298.15 K (Hartree): -390.698045
Enthalpy at 298.15 K (Hartree): -390.697101
Free energy at 298.15 K (Hartree): -390.748082
Heat capacity at 298.15 K (cal/mol K): 44.032
Atomization energy at 0 K (kcal/mol): -2426.2509983201
Atomization energy at 298.15 K (kcal/mol): -2442.651573544
Atomization enthalpy at 298.15 K (kcal/mol): -2458.064449602
Atomization free energy at 298.15 K (kcal/mol): -2247.315551952