Molecule SMILES: CC1(CO)OCC=C1
Rotational constants A, B, C (GHz): 3.40772, 1.69593, 1.54341
Dipole moment mu (Debye): 2.5514
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 913.9491
Zero-point vibrational energy (Hartree): 0.153274
Internal energy at 0 K (Hartree): -384.943735
Internal energy at 298.15 K (Hartree): -384.935663
Enthalpy at 298.15 K (Hartree): -384.934718
Free energy at 298.15 K (Hartree): -384.976027
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1713.861993435
Atomization energy at 298.15 K (kcal/mol): -1724.794455233
Atomization enthalpy at 298.15 K (kcal/mol): -1734.870367246
Atomization free energy at 298.15 K (kcal/mol): -1593.741710619