Molecule SMILES: O=C1NC2C=CC3C2C13
Rotational constants A, B, C (GHz): 3.0577, 1.81184, 1.59828
Dipole moment mu (Debye): 3.7028
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 875.7952
Zero-point vibrational energy (Hartree): 0.128264
Internal energy at 0 K (Hartree): -400.779051
Internal energy at 298.15 K (Hartree): -400.772905
Enthalpy at 298.15 K (Hartree): -400.77196
Free energy at 298.15 K (Hartree): -400.809384
Heat capacity at 298.15 K (cal/mol K): 25.824
Atomization energy at 0 K (kcal/mol): -1695.087551664
Atomization energy at 298.15 K (kcal/mol): -1705.452117817
Atomization enthalpy at 298.15 K (kcal/mol): -1714.341410311
Atomization free energy at 298.15 K (kcal/mol): -1584.6152197231