Molecule SMILES: CC1=CC2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.50861, 1.88089, 1.37882
Dipole moment mu (Debye): 0.3598
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1032.0127
Zero-point vibrational energy (Hartree): 0.18313
Internal energy at 0 K (Hartree): -349.940376
Internal energy at 298.15 K (Hartree): -349.932365
Enthalpy at 298.15 K (Hartree): -349.93142
Free energy at 298.15 K (Hartree): -349.972147
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -2080.9152253681
Atomization energy at 298.15 K (kcal/mol): -2094.5535059741
Atomization enthalpy at 298.15 K (kcal/mol): -2106.407778493
Atomization free energy at 298.15 K (kcal/mol): -1938.4819775301