Molecule SMILES: CC1=C(C)C2NC2C1
Rotational constants A, B, C (GHz): 2.99411, 2.09582, 1.37631
Dipole moment mu (Debye): 1.3435
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 952.0378
Zero-point vibrational energy (Hartree): 0.165993
Internal energy at 0 K (Hartree): -327.923589
Internal energy at 298.15 K (Hartree): -327.915678
Enthalpy at 298.15 K (Hartree): -327.914734
Free energy at 298.15 K (Hartree): -327.955418
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1825.625111389
Atomization energy at 298.15 K (kcal/mol): -1837.5477823891
Atomization enthalpy at 298.15 K (kcal/mol): -1848.217317916
Atomization free energy at 298.15 K (kcal/mol): -1698.7327514451