Molecule SMILES: CC1OCCC=C1
Rotational constants A, B, C (GHz): 4.66269, 2.47228, 1.78731
Dipole moment mu (Debye): 1.0674
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 745.1739
Zero-point vibrational energy (Hartree): 0.149606
Internal energy at 0 K (Hartree): -309.730329
Internal energy at 298.15 K (Hartree): -309.723647
Enthalpy at 298.15 K (Hartree): -309.722702
Free energy at 298.15 K (Hartree): -309.760656
Heat capacity at 298.15 K (cal/mol K): 25.653
Atomization energy at 0 K (kcal/mol): -1620.471711492
Atomization energy at 298.15 K (kcal/mol): -1631.3878580561
Atomization enthalpy at 298.15 K (kcal/mol): -1640.871401573
Atomization free energy at 298.15 K (kcal/mol): -1508.501515568