Molecule SMILES: COC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.42446, 1.66506, 1.36621
Dipole moment mu (Debye): 1.9993
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 930.3627
Zero-point vibrational energy (Hartree): 0.142982
Internal energy at 0 K (Hartree): -363.818672
Internal energy at 298.15 K (Hartree): -363.811363
Enthalpy at 298.15 K (Hartree): -363.810419
Free energy at 298.15 K (Hartree): -363.850448
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1623.455516787
Atomization energy at 298.15 K (kcal/mol): -1633.978215208
Atomization enthalpy at 298.15 K (kcal/mol): -1643.461758725
Atomization free energy at 298.15 K (kcal/mol): -1509.644836966