Molecule SMILES: CC1(CO)COCC=C1
Rotational constants A, B, C (GHz): 3.02658, 1.19802, 1.07459
Dipole moment mu (Debye): 2.033
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1217.3846
Zero-point vibrational energy (Hartree): 0.182384
Internal energy at 0 K (Hartree): -424.225213
Internal energy at 298.15 K (Hartree): -424.215997
Enthalpy at 298.15 K (Hartree): -424.215053
Free energy at 298.15 K (Hartree): -424.258713
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -1986.3013008751
Atomization energy at 298.15 K (kcal/mol): -1999.182178118
Atomization enthalpy at 298.15 K (kcal/mol): -2011.037078146
Atomization free energy at 298.15 K (kcal/mol): -1844.440968754