Molecule SMILES: CN(C)c1cnn[nH]1
Rotational constants A, B, C (GHz): 4.71438, 1.60883, 1.22709
Dipole moment mu (Debye): 5.9136
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 958.9268
Zero-point vibrational energy (Hartree): 0.131681
Internal energy at 0 K (Hartree): -376.085535
Internal energy at 298.15 K (Hartree): -376.077654
Enthalpy at 298.15 K (Hartree): -376.07671
Free energy at 298.15 K (Hartree): -376.11811
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1481.435169871
Atomization energy at 298.15 K (kcal/mol): -1490.709125382
Atomization enthalpy at 298.15 K (kcal/mol): -1499.599672894
Atomization free energy at 298.15 K (kcal/mol): -1374.143053542