Molecule SMILES: CC1=C2CC3(C)C(C1)C23
Rotational constants A, B, C (GHz): 3.30329, 1.44914, 1.23265
Dipole moment mu (Debye): 0.8947
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1114.3478
Zero-point vibrational energy (Hartree): 0.181853
Internal energy at 0 K (Hartree): -349.868816
Internal energy at 298.15 K (Hartree): -349.860461
Enthalpy at 298.15 K (Hartree): -349.859517
Free energy at 298.15 K (Hartree): -349.901104
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -2036.010681328
Atomization energy at 298.15 K (kcal/mol): -2049.4330988381
Atomization enthalpy at 298.15 K (kcal/mol): -2061.287998866
Atomization free energy at 298.15 K (kcal/mol): -1893.901855643