Molecule SMILES: O=CC1NC2C3CN3C12
Rotational constants A, B, C (GHz): 3.07235, 1.5557, 1.35922
Dipole moment mu (Debye): 3.4434
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 975.9403
Zero-point vibrational energy (Hartree): 0.136412
Internal energy at 0 K (Hartree): -417.91593
Internal energy at 298.15 K (Hartree): -417.90863
Enthalpy at 298.15 K (Hartree): -417.907686
Free energy at 298.15 K (Hartree): -417.947823
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1632.033564817
Atomization energy at 298.15 K (kcal/mol): -1642.561910819
Atomization enthalpy at 298.15 K (kcal/mol): -1652.044826827
Atomization free energy at 298.15 K (kcal/mol): -1515.546559111