Molecule SMILES: CC(C)c1ccn(n1)C
Rotational constants A, B, C (GHz): 3.76813, 0.95202, 0.91569
Dipole moment mu (Debye): 2.0222
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1425.135
Zero-point vibrational energy (Hartree): 0.182624
Internal energy at 0 K (Hartree): -383.306622
Internal energy at 298.15 K (Hartree): -383.296756
Enthalpy at 298.15 K (Hartree): -383.295812
Free energy at 298.15 K (Hartree): -383.343742
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -2013.18692398
Atomization energy at 298.15 K (kcal/mol): -2025.6599203731
Atomization enthalpy at 298.15 K (kcal/mol): -2037.514820401
Atomization free energy at 298.15 K (kcal/mol): -1873.4940079451