Molecule SMILES: CC1(CO)OCCC=C1
Rotational constants A, B, C (GHz): 2.79497, 1.2532, 1.16183
Dipole moment mu (Debye): 2.475
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1187.1172
Zero-point vibrational energy (Hartree): 0.182804
Internal energy at 0 K (Hartree): -424.23496
Internal energy at 298.15 K (Hartree): -424.226009
Enthalpy at 298.15 K (Hartree): -424.225065
Free energy at 298.15 K (Hartree): -424.268165
Heat capacity at 298.15 K (cal/mol K): 34.957
Atomization energy at 0 K (kcal/mol): -1992.4176310981
Atomization energy at 298.15 K (kcal/mol): -2005.464798226
Atomization enthalpy at 298.15 K (kcal/mol): -2017.319698254
Atomization free energy at 298.15 K (kcal/mol): -1850.372183822