Molecule SMILES: CC1=CC2NC2C11CO1
Rotational constants A, B, C (GHz): 2.48374, 1.82561, 1.23305
Dipole moment mu (Debye): 1.0339
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1037.4428
Zero-point vibrational energy (Hartree): 0.147976
Internal energy at 0 K (Hartree): -401.911293
Internal energy at 298.15 K (Hartree): -401.903491
Enthalpy at 298.15 K (Hartree): -401.902547
Free energy at 298.15 K (Hartree): -401.94334
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1777.727976928
Atomization energy at 298.15 K (kcal/mol): -1788.830493665
Atomization enthalpy at 298.15 K (kcal/mol): -1798.906405678
Atomization free energy at 298.15 K (kcal/mol): -1654.960233641