Molecule SMILES: Cc1cnoc1
Rotational constants A, B, C (GHz): 9.1962, 3.39821, 2.5201
Dipole moment mu (Debye): 3.2522
Isotropic polarizability alpha (Bohr^3): 47.4
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 496.1172
Zero-point vibrational energy (Hartree): 0.08571
Internal energy at 0 K (Hartree): -285.288405
Internal energy at 298.15 K (Hartree): -285.283174
Enthalpy at 298.15 K (Hartree): -285.28223
Free energy at 298.15 K (Hartree): -285.317103
Heat capacity at 298.15 K (cal/mol K): 18.255
Atomization energy at 0 K (kcal/mol): -1099.089543608
Atomization energy at 298.15 K (kcal/mol): -1105.583634249
Atomization enthalpy at 298.15 K (kcal/mol): -1111.510456754
Atomization free energy at 298.15 K (kcal/mol): -1028.343551439