Molecule SMILES: CNc1c(nco1)O
Rotational constants A, B, C (GHz): 3.38079, 1.90111, 1.29041
Dipole moment mu (Debye): 0.9672
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 911.1345
Zero-point vibrational energy (Hartree): 0.107874
Internal energy at 0 K (Hartree): -415.875088
Internal energy at 298.15 K (Hartree): -415.867437
Enthalpy at 298.15 K (Hartree): -415.866493
Free energy at 298.15 K (Hartree): -415.907581
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1373.919660338
Atomization energy at 298.15 K (kcal/mol): -1381.560837431
Atomization enthalpy at 298.15 K (kcal/mol): -1389.265392933
Atomization free energy at 298.15 K (kcal/mol): -1280.051216537