Molecule SMILES: O=C1NC2C3CC3C2N1
Rotational constants A, B, C (GHz): 3.49044, 1.48902, 1.43076
Dipole moment mu (Debye): 4.2356
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 955.9176
Zero-point vibrational energy (Hartree): 0.139295
Internal energy at 0 K (Hartree): -418.025666
Internal energy at 298.15 K (Hartree): -418.018644
Enthalpy at 298.15 K (Hartree): -418.0177
Free energy at 298.15 K (Hartree): -418.057018
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1700.893892441
Atomization energy at 298.15 K (kcal/mol): -1711.596685945
Atomization enthalpy at 298.15 K (kcal/mol): -1721.079601953
Atomization free energy at 298.15 K (kcal/mol): -1584.067404366