Molecule SMILES: C1CC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.72159, 2.64911, 2.63345
Dipole moment mu (Debye): 0.3475
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 724.0728
Zero-point vibrational energy (Hartree): 0.158102
Internal energy at 0 K (Hartree): -310.68355
Internal energy at 298.15 K (Hartree): -310.677678
Enthalpy at 298.15 K (Hartree): -310.676734
Free energy at 298.15 K (Hartree): -310.712937
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1823.9452697961
Atomization energy at 298.15 K (kcal/mol): -1836.2595064121
Atomization enthalpy at 298.15 K (kcal/mol): -1846.336045934
Atomization free energy at 298.15 K (kcal/mol): -1702.5141206791