Molecule SMILES: CCC1(CO)OCC=C1
Rotational constants A, B, C (GHz): 2.124, 1.58648, 1.19107
Dipole moment mu (Debye): 1.7612
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1155.1013
Zero-point vibrational energy (Hartree): 0.18149
Internal energy at 0 K (Hartree): -424.231032
Internal energy at 298.15 K (Hartree): -424.221506
Enthalpy at 298.15 K (Hartree): -424.220562
Free energy at 298.15 K (Hartree): -424.265494
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1989.9527757461
Atomization energy at 298.15 K (kcal/mol): -2002.639125199
Atomization enthalpy at 298.15 K (kcal/mol): -2014.494025227
Atomization free energy at 298.15 K (kcal/mol): -1848.696107283