Molecule SMILES: CC12CNC1C(=N)O2
Rotational constants A, B, C (GHz): 3.34937, 2.12067, 1.58117
Dipole moment mu (Debye): 3.8313
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 839.1073
Zero-point vibrational energy (Hartree): 0.130992
Internal energy at 0 K (Hartree): -379.890505
Internal energy at 298.15 K (Hartree): -379.883323
Enthalpy at 298.15 K (Hartree): -379.882378
Free energy at 298.15 K (Hartree): -379.921699
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1519.9271994401
Atomization energy at 298.15 K (kcal/mol): -1529.6404112511
Atomization enthalpy at 298.15 K (kcal/mol): -1538.530331254
Atomization free energy at 298.15 K (kcal/mol): -1412.128683348