Molecule SMILES: CC1=NC(=CN1)C1CO1
Rotational constants A, B, C (GHz): 5.36024, 0.94897, 0.85435
Dipole moment mu (Debye): 3.4588
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1350.9822
Zero-point vibrational energy (Hartree): 0.136703
Internal energy at 0 K (Hartree): -418.031366
Internal energy at 298.15 K (Hartree): -418.022996
Enthalpy at 298.15 K (Hartree): -418.022052
Free energy at 298.15 K (Hartree): -418.065217
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1704.470693741
Atomization energy at 298.15 K (kcal/mol): -1714.327605113
Atomization enthalpy at 298.15 K (kcal/mol): -1723.810521121
Atomization free energy at 298.15 K (kcal/mol): -1589.212350657