Molecule SMILES: CCC(C)(C=O)C(C)C
Rotational constants A, B, C (GHz): 1.91311, 1.31973, 1.05357
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1353.8859
Zero-point vibrational energy (Hartree): 0.225002
Internal energy at 0 K (Hartree): -389.512223
Internal energy at 298.15 K (Hartree): -389.500504
Enthalpy at 298.15 K (Hartree): -389.49956
Free energy at 298.15 K (Hartree): -389.548955
Heat capacity at 298.15 K (cal/mol K): 42.726
Atomization energy at 0 K (kcal/mol): -2302.3932719001
Atomization energy at 298.15 K (kcal/mol): -2317.2583326011
Atomization enthalpy at 298.15 K (kcal/mol): -2331.485216649
Atomization free energy at 298.15 K (kcal/mol): -2136.075148995