Molecule SMILES: O=CC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.31258, 1.24765, 0.9369
Dipole moment mu (Debye): 2.8975
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1206.9099
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -421.829458
Internal energy at 298.15 K (Hartree): -421.821416
Enthalpy at 298.15 K (Hartree): -421.820472
Free energy at 298.15 K (Hartree): -421.862689
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1738.646716408
Atomization energy at 298.15 K (kcal/mol): -1748.710078241
Atomization enthalpy at 298.15 K (kcal/mol): -1758.192994249
Atomization free energy at 298.15 K (kcal/mol): -1623.35950791