Molecule SMILES: O=CNC1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.2768, 1.0644, 0.9159
Dipole moment mu (Debye): 2.9818
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1266.5276
Zero-point vibrational energy (Hartree): 0.149441
Internal energy at 0 K (Hartree): -401.976554
Internal energy at 298.15 K (Hartree): -401.968732
Enthalpy at 298.15 K (Hartree): -401.967788
Free energy at 298.15 K (Hartree): -402.009356
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1818.679841777
Atomization energy at 298.15 K (kcal/mol): -1829.769808334
Atomization enthalpy at 298.15 K (kcal/mol): -1839.845720347
Atomization free energy at 298.15 K (kcal/mol): -1696.3858677851