Molecule SMILES: CC1C=CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.23212, 1.81945, 1.35732
Dipole moment mu (Debye): 2.8275
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1016.7998
Zero-point vibrational energy (Hartree): 0.149063
Internal energy at 0 K (Hartree): -401.95367
Internal energy at 298.15 K (Hartree): -401.945797
Enthalpy at 298.15 K (Hartree): -401.944853
Free energy at 298.15 K (Hartree): -401.985952
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1804.319925821
Atomization energy at 298.15 K (kcal/mol): -1815.3778894191
Atomization enthalpy at 298.15 K (kcal/mol): -1825.453801432
Atomization free energy at 298.15 K (kcal/mol): -1681.6996471491