Molecule SMILES: CNc1cn(cc1O)C
Rotational constants A, B, C (GHz): 2.69285, 1.23782, 0.89761
Dipole moment mu (Debye): 2.9213
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1326.129
Zero-point vibrational energy (Hartree): 0.159624
Internal energy at 0 K (Hartree): -419.22142
Internal energy at 298.15 K (Hartree): -419.211844
Enthalpy at 298.15 K (Hartree): -419.2109
Free energy at 298.15 K (Hartree): -419.256512
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1823.388669313
Atomization energy at 298.15 K (kcal/mol): -1834.265910319
Atomization enthalpy at 298.15 K (kcal/mol): -1844.934818337
Atomization free energy at 298.15 K (kcal/mol): -1695.538103126