Molecule SMILES: CCC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.63545, 1.49389, 1.04628
Dipole moment mu (Debye): 3.2308
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1169.5412
Zero-point vibrational energy (Hartree): 0.175931
Internal energy at 0 K (Hartree): -386.116675
Internal energy at 298.15 K (Hartree): -386.107502
Enthalpy at 298.15 K (Hartree): -386.106558
Free energy at 298.15 K (Hartree): -386.150845
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1822.040779981
Atomization energy at 298.15 K (kcal/mol): -1834.0594598581
Atomization enthalpy at 298.15 K (kcal/mol): -1845.32199139
Atomization free energy at 298.15 K (kcal/mol): -1689.727997295