Molecule SMILES: CC1=CC2C3CC2(C)C13
Rotational constants A, B, C (GHz): 2.88248, 1.48456, 1.33343
Dipole moment mu (Debye): 0.3516
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1096.0169
Zero-point vibrational energy (Hartree): 0.18286
Internal energy at 0 K (Hartree): -349.917998
Internal energy at 298.15 K (Hartree): -349.909935
Enthalpy at 298.15 K (Hartree): -349.908991
Free energy at 298.15 K (Hartree): -349.949997
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -2066.8728289661
Atomization energy at 298.15 K (kcal/mol): -2080.4784791041
Atomization enthalpy at 298.15 K (kcal/mol): -2092.333379132
Atomization free energy at 298.15 K (kcal/mol): -1924.5826531801