Molecule SMILES: c1cn[nH]c1O
Rotational constants A, B, C (GHz): 9.38962, 3.68604, 2.64694
Dipole moment mu (Debye): 2.8587
Isotropic polarizability alpha (Bohr^3): 43.41
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 453.3207
Zero-point vibrational energy (Hartree): 0.075424
Internal energy at 0 K (Hartree): -301.36359
Internal energy at 298.15 K (Hartree): -301.358611
Enthalpy at 298.15 K (Hartree): -301.357667
Free energy at 298.15 K (Hartree): -301.391634
Heat capacity at 298.15 K (cal/mol K): 18.193
Atomization energy at 0 K (kcal/mol): -997.664636429
Atomization energy at 298.15 K (kcal/mol): -1003.427679085
Atomization enthalpy at 298.15 K (kcal/mol): -1008.761505585
Atomization free energy at 298.15 K (kcal/mol): -932.885627341