Molecule SMILES: CC1=NOC=C1C1CN1
Rotational constants A, B, C (GHz): 2.91612, 1.33284, 0.9711
Dipole moment mu (Debye): 1.9358
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1191.0263
Zero-point vibrational energy (Hartree): 0.136752
Internal energy at 0 K (Hartree): -417.977381
Internal energy at 298.15 K (Hartree): -417.969154
Enthalpy at 298.15 K (Hartree): -417.96821
Free energy at 298.15 K (Hartree): -418.011574
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1670.594620376
Atomization energy at 298.15 K (kcal/mol): -1680.541265535
Atomization enthalpy at 298.15 K (kcal/mol): -1690.024181543
Atomization free energy at 298.15 K (kcal/mol): -1555.55088537