Molecule SMILES: CC1=CNC=C1C1CO1
Rotational constants A, B, C (GHz): 2.8663, 1.30939, 0.95839
Dipole moment mu (Debye): 2.3252
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1225.8084
Zero-point vibrational energy (Hartree): 0.1483
Internal energy at 0 K (Hartree): -401.965145
Internal energy at 298.15 K (Hartree): -401.956652
Enthalpy at 298.15 K (Hartree): -401.955708
Free energy at 298.15 K (Hartree): -401.998746
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1811.520591596
Atomization energy at 298.15 K (kcal/mol): -1822.1894996141
Atomization enthalpy at 298.15 K (kcal/mol): -1832.265411627
Atomization free energy at 298.15 K (kcal/mol): -1689.727997295