Molecule SMILES: O=CC1CC2CNC2=N1
Rotational constants A, B, C (GHz): 4.19171, 1.1194, 1.00219
Dipole moment mu (Debye): 2.979
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1179.7934
Zero-point vibrational energy (Hartree): 0.137297
Internal energy at 0 K (Hartree): -417.992807
Internal energy at 298.15 K (Hartree): -417.985206
Enthalpy at 298.15 K (Hartree): -417.984262
Free energy at 298.15 K (Hartree): -418.025453
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1680.2745742101
Atomization energy at 298.15 K (kcal/mol): -1690.6140400031
Atomization enthalpy at 298.15 K (kcal/mol): -1700.096956011
Atomization free energy at 298.15 K (kcal/mol): -1564.2600827811