Molecule SMILES: CC1NC1C1=CON=C1
Rotational constants A, B, C (GHz): 3.73273, 1.04001, 1.0363
Dipole moment mu (Debye): 3.9696
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1220.4729
Zero-point vibrational energy (Hartree): 0.137168
Internal energy at 0 K (Hartree): -417.976096
Internal energy at 298.15 K (Hartree): -417.968201
Enthalpy at 298.15 K (Hartree): -417.967257
Free energy at 298.15 K (Hartree): -418.009261
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1669.788271311
Atomization energy at 298.15 K (kcal/mol): -1679.9432494581
Atomization enthalpy at 298.15 K (kcal/mol): -1689.426165466
Atomization free energy at 298.15 K (kcal/mol): -1554.099457053