Molecule SMILES: Cc1cn(cc1O)C
Rotational constants A, B, C (GHz): 3.69711, 1.67832, 1.17159
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1020.8933
Zero-point vibrational energy (Hartree): 0.141524
Internal energy at 0 K (Hartree): -363.896021
Internal energy at 298.15 K (Hartree): -363.887236
Enthalpy at 298.15 K (Hartree): -363.886292
Free energy at 298.15 K (Hartree): -363.929406
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1671.992710428
Atomization energy at 298.15 K (kcal/mol): -1681.589205565
Atomization enthalpy at 298.15 K (kcal/mol): -1691.072749082
Atomization free energy at 298.15 K (kcal/mol): -1559.191692588