Molecule SMILES: CCC1C2C=CC1C2C
Rotational constants A, B, C (GHz): 2.47959, 1.3572, 1.10926
Dipole moment mu (Debye): 0.2473
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1251.4449
Zero-point vibrational energy (Hartree): 0.206431
Internal energy at 0 K (Hartree): -351.127895
Internal energy at 298.15 K (Hartree): -351.119072
Enthalpy at 298.15 K (Hartree): -351.118128
Free energy at 298.15 K (Hartree): -351.161121
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -2198.2424656251
Atomization energy at 298.15 K (kcal/mol): -2213.1483144111
Atomization enthalpy at 298.15 K (kcal/mol): -2226.189206449
Atomization free energy at 298.15 K (kcal/mol): -2043.35128161