Molecule SMILES: N=COC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.4506, 1.32338, 1.14722
Dipole moment mu (Debye): 5.218
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1087.8073
Zero-point vibrational energy (Hartree): 0.136054
Internal energy at 0 K (Hartree): -417.893764
Internal energy at 298.15 K (Hartree): -417.886109
Enthalpy at 298.15 K (Hartree): -417.885164
Free energy at 298.15 K (Hartree): -417.926339
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1618.124200323
Atomization energy at 298.15 K (kcal/mol): -1628.42978063
Atomization enthalpy at 298.15 K (kcal/mol): -1637.912069129
Atomization free energy at 298.15 K (kcal/mol): -1502.065155755