Molecule SMILES: CC1=CC2NC2(C)CC1
Rotational constants A, B, C (GHz): 3.45346, 1.2049, 1.03929
Dipole moment mu (Debye): 1.2683
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1263.6401
Zero-point vibrational energy (Hartree): 0.195295
Internal energy at 0 K (Hartree): -367.22061
Internal energy at 298.15 K (Hartree): -367.211833
Enthalpy at 298.15 K (Hartree): -367.210889
Free energy at 298.15 K (Hartree): -367.253353
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -2107.817791216
Atomization energy at 298.15 K (kcal/mol): -2121.8633251631
Atomization enthalpy at 298.15 K (kcal/mol): -2134.311221196
Atomization free energy at 298.15 K (kcal/mol): -1959.0008943211