Molecule SMILES: O=C1NC2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.1627, 1.91384, 1.53522
Dipole moment mu (Debye): 3.5659
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 869.068
Zero-point vibrational energy (Hartree): 0.127843
Internal energy at 0 K (Hartree): -400.779636
Internal energy at 298.15 K (Hartree): -400.773388
Enthalpy at 298.15 K (Hartree): -400.772444
Free energy at 298.15 K (Hartree): -400.809989
Heat capacity at 298.15 K (cal/mol K): 26.209
Atomization energy at 0 K (kcal/mol): -1695.454644429
Atomization energy at 298.15 K (kcal/mol): -1705.7552046641
Atomization enthalpy at 298.15 K (kcal/mol): -1714.645124667
Atomization free energy at 298.15 K (kcal/mol): -1584.994862668