Molecule SMILES: CC1C2C=C3CCC3C12
Rotational constants A, B, C (GHz): 2.79663, 1.549, 1.43075
Dipole moment mu (Debye): 0.4407
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1045.8495
Zero-point vibrational energy (Hartree): 0.184801
Internal energy at 0 K (Hartree): -349.923096
Internal energy at 298.15 K (Hartree): -349.915473
Enthalpy at 298.15 K (Hartree): -349.914529
Free energy at 298.15 K (Hartree): -349.954706
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -2070.071869848
Atomization energy at 298.15 K (kcal/mol): -2083.9536239461
Atomization enthalpy at 298.15 K (kcal/mol): -2095.808523974
Atomization free energy at 298.15 K (kcal/mol): -1927.537593061