Molecule SMILES: COCC1CC=CC1
Rotational constants A, B, C (GHz): 4.749, 1.15239, 1.05165
Dipole moment mu (Debye): 0.8889
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1193.6255
Zero-point vibrational energy (Hartree): 0.177553
Internal energy at 0 K (Hartree): -349.006924
Internal energy at 298.15 K (Hartree): -348.998554
Enthalpy at 298.15 K (Hartree): -348.997609
Free energy at 298.15 K (Hartree): -349.040337
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1889.8468924851
Atomization energy at 298.15 K (kcal/mol): -1902.370089598
Atomization enthalpy at 298.15 K (kcal/mol): -1913.631993621
Atomization free energy at 298.15 K (kcal/mol): -1757.315109158