Molecule SMILES: CC1CNC2=NON=C12
Rotational constants A, B, C (GHz): 3.03013, 1.63719, 1.11309
Dipole moment mu (Debye): 5.3663
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1048.3877
Zero-point vibrational energy (Hartree): 0.126371
Internal energy at 0 K (Hartree): -434.026139
Internal energy at 298.15 K (Hartree): -434.018844
Enthalpy at 298.15 K (Hartree): -434.0179
Free energy at 298.15 K (Hartree): -434.057906
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1552.586532854
Atomization energy at 298.15 K (kcal/mol): -1562.228836148
Atomization enthalpy at 298.15 K (kcal/mol): -1571.118756151
Atomization free energy at 298.15 K (kcal/mol): -1442.397834981