Molecule SMILES: CC1C2C3CC=CC2C13
Rotational constants A, B, C (GHz): 3.97661, 1.36805, 1.17174
Dipole moment mu (Debye): 0.2866
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1120.758
Zero-point vibrational energy (Hartree): 0.185341
Internal energy at 0 K (Hartree): -349.923215
Internal energy at 298.15 K (Hartree): -349.915909
Enthalpy at 298.15 K (Hartree): -349.914965
Free energy at 298.15 K (Hartree): -349.954443
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -2070.1465434191
Atomization energy at 298.15 K (kcal/mol): -2084.2272178701
Atomization enthalpy at 298.15 K (kcal/mol): -2096.082117898
Atomization free energy at 298.15 K (kcal/mol): -1927.3725581941