Molecule SMILES: Cn1ccc(n1)N(C)C
Rotational constants A, B, C (GHz): 3.74237, 1.11719, 0.87951
Dipole moment mu (Debye): 1.3599
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1355.1343
Zero-point vibrational energy (Hartree): 0.17125
Internal energy at 0 K (Hartree): -399.342103
Internal energy at 298.15 K (Hartree): -399.332379
Enthalpy at 298.15 K (Hartree): -399.331435
Free energy at 298.15 K (Hartree): -399.37734
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1886.847399465
Atomization energy at 298.15 K (kcal/mol): -1898.520321883
Atomization enthalpy at 298.15 K (kcal/mol): -1909.782225906
Atomization free energy at 298.15 K (kcal/mol): -1752.35025795