Molecule SMILES: CCC1OCC=C1
Rotational constants A, B, C (GHz): 5.92009, 1.91663, 1.57773
Dipole moment mu (Debye): 1.4309
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 819.6131
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -309.726463
Internal energy at 298.15 K (Hartree): -309.719311
Enthalpy at 298.15 K (Hartree): -309.718367
Free energy at 298.15 K (Hartree): -309.757828
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1618.045761698
Atomization energy at 298.15 K (kcal/mol): -1628.666979032
Atomization enthalpy at 298.15 K (kcal/mol): -1638.151150058
Atomization free energy at 298.15 K (kcal/mol): -1506.726920116