Molecule SMILES: CCc1ccc(cn1)C
Rotational constants A, B, C (GHz): 4.45446, 0.97218, 0.85387
Dipole moment mu (Debye): 1.9089
Isotropic polarizability alpha (Bohr^3): 90.73
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1431.0285
Zero-point vibrational energy (Hartree): 0.171997
Internal energy at 0 K (Hartree): -366.091163
Internal energy at 298.15 K (Hartree): -366.082129
Enthalpy at 298.15 K (Hartree): -366.081185
Free energy at 298.15 K (Hartree): -366.125993
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -2026.931253607
Atomization energy at 298.15 K (kcal/mol): -2039.0384122531
Atomization enthalpy at 298.15 K (kcal/mol): -2050.300316276
Atomization free energy at 298.15 K (kcal/mol): -1892.794929767