Molecule SMILES: O=CC1C2NC1C21NC1
Rotational constants A, B, C (GHz): 4.29643, 1.07568, 0.96171
Dipole moment mu (Debye): 4.168
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1214.1025
Zero-point vibrational energy (Hartree): 0.136478
Internal energy at 0 K (Hartree): -417.90032
Internal energy at 298.15 K (Hartree): -417.892686
Enthalpy at 298.15 K (Hartree): -417.891742
Free energy at 298.15 K (Hartree): -417.932752
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1622.2381493271
Atomization energy at 298.15 K (kcal/mol): -1632.556907323
Atomization enthalpy at 298.15 K (kcal/mol): -1642.039823331
Atomization free energy at 298.15 K (kcal/mol): -1506.089370972