Molecule SMILES: CN1C2C1C1(C)NC21C
Rotational constants A, B, C (GHz): 2.80473, 1.37076, 1.11154
Dipole moment mu (Debye): 2.6565
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1209.7941
Zero-point vibrational energy (Hartree): 0.180258
Internal energy at 0 K (Hartree): -383.167248
Internal energy at 298.15 K (Hartree): -383.158074
Enthalpy at 298.15 K (Hartree): -383.15713
Free energy at 298.15 K (Hartree): -383.200255
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1925.728484614
Atomization energy at 298.15 K (kcal/mol): -1938.6357172351
Atomization enthalpy at 298.15 K (kcal/mol): -1950.490617263
Atomization free energy at 298.15 K (kcal/mol): -1783.4546240621