Molecule SMILES: CCC1OC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.48543, 1.3687, 0.94989
Dipole moment mu (Debye): 4.1106
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1262.0709
Zero-point vibrational energy (Hartree): 0.159056
Internal energy at 0 K (Hartree): -423.078073
Internal energy at 298.15 K (Hartree): -423.069197
Enthalpy at 298.15 K (Hartree): -423.068253
Free energy at 298.15 K (Hartree): -423.112939
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1894.3122465291
Atomization energy at 298.15 K (kcal/mol): -1905.629371344
Atomization enthalpy at 298.15 K (kcal/mol): -1916.2982793621
Atomization free energy at 298.15 K (kcal/mol): -1766.680053474