Molecule SMILES: CCn1ccc(n1)NC
Rotational constants A, B, C (GHz): 4.50839, 0.91083, 0.80199
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1496.4188
Zero-point vibrational energy (Hartree): 0.172194
Internal energy at 0 K (Hartree): -399.350746
Internal energy at 298.15 K (Hartree): -399.341308
Enthalpy at 298.15 K (Hartree): -399.340364
Free energy at 298.15 K (Hartree): -399.385815
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1892.2709597521
Atomization energy at 298.15 K (kcal/mol): -1904.1233497441
Atomization enthalpy at 298.15 K (kcal/mol): -1915.385253767
Atomization free energy at 298.15 K (kcal/mol): -1757.668396725