Molecule SMILES: CC1(O)CCC=C1
Rotational constants A, B, C (GHz): 4.22727, 2.27906, 2.16141
Dipole moment mu (Debye): 1.3288
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 715.7792
Zero-point vibrational energy (Hartree): 0.148216
Internal energy at 0 K (Hartree): -309.733888
Internal energy at 298.15 K (Hartree): -309.72668
Enthalpy at 298.15 K (Hartree): -309.725736
Free energy at 298.15 K (Hartree): -309.764755
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1622.705016023
Atomization energy at 298.15 K (kcal/mol): -1633.291092853
Atomization enthalpy at 298.15 K (kcal/mol): -1642.775263879
Atomization free energy at 298.15 K (kcal/mol): -1511.073674959