Molecule SMILES: CC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.57747, 2.74128, 2.30202
Dipole moment mu (Debye): 0.2625
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 662.318
Zero-point vibrational energy (Hartree): 0.149164
Internal energy at 0 K (Hartree): -272.500426
Internal energy at 298.15 K (Hartree): -272.494115
Enthalpy at 298.15 K (Hartree): -272.493171
Free energy at 298.15 K (Hartree): -272.530253
Heat capacity at 298.15 K (cal/mol K): 25.219
Atomization energy at 0 K (kcal/mol): -1612.881362628
Atomization energy at 298.15 K (kcal/mol): -1624.0309425401
Atomization enthalpy at 298.15 K (kcal/mol): -1633.515113566
Atomization free energy at 298.15 K (kcal/mol): -1500.853435876