Molecule SMILES: O=CNC12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.69804, 1.37603, 1.20127
Dipole moment mu (Debye): 4.5369
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1039.3511
Zero-point vibrational energy (Hartree): 0.137171
Internal energy at 0 K (Hartree): -417.960409
Internal energy at 298.15 K (Hartree): -417.952976
Enthalpy at 298.15 K (Hartree): -417.952032
Free energy at 298.15 K (Hartree): -417.992819
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1659.9445376281
Atomization energy at 298.15 K (kcal/mol): -1670.3894249331
Atomization enthalpy at 298.15 K (kcal/mol): -1679.872340941
Atomization free energy at 298.15 K (kcal/mol): -1543.781954075