Molecule SMILES: COCC1CCC=C1
Rotational constants A, B, C (GHz): 5.68958, 1.05774, 0.94257
Dipole moment mu (Debye): 0.9959
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1278.9402
Zero-point vibrational energy (Hartree): 0.177497
Internal energy at 0 K (Hartree): -349.007053
Internal energy at 298.15 K (Hartree): -348.998595
Enthalpy at 298.15 K (Hartree): -348.997651
Free energy at 298.15 K (Hartree): -349.040576
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1889.927841146
Atomization energy at 298.15 K (kcal/mol): -1902.395817467
Atomization enthalpy at 298.15 K (kcal/mol): -1913.658348999
Atomization free energy at 298.15 K (kcal/mol): -1757.465083809