Molecule SMILES: CC12CC3C(CC=C1)C23
Rotational constants A, B, C (GHz): 2.59692, 1.91671, 1.3981
Dipole moment mu (Debye): 0.2983
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1011.5081
Zero-point vibrational energy (Hartree): 0.184773
Internal energy at 0 K (Hartree): -349.943903
Internal energy at 298.15 K (Hartree): -349.936446
Enthalpy at 298.15 K (Hartree): -349.935502
Free energy at 298.15 K (Hartree): -349.975135
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -2083.128449611
Atomization energy at 298.15 K (kcal/mol): -2097.1143702031
Atomization enthalpy at 298.15 K (kcal/mol): -2108.969270231
Atomization free energy at 298.15 K (kcal/mol): -1940.3569744221