Molecule SMILES: NC12C3CC3C1OC2=N
Rotational constants A, B, C (GHz): 2.54971, 1.81812, 1.4876
Dipole moment mu (Debye): 3.3904
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 945.932
Zero-point vibrational energy (Hartree): 0.137108
Internal energy at 0 K (Hartree): -417.95234
Internal energy at 298.15 K (Hartree): -417.944928
Enthalpy at 298.15 K (Hartree): -417.943984
Free energy at 298.15 K (Hartree): -417.983825
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1654.881167507
Atomization energy at 298.15 K (kcal/mol): -1665.3392325011
Atomization enthalpy at 298.15 K (kcal/mol): -1674.822148509
Atomization free energy at 298.15 K (kcal/mol): -1538.1381381291