Molecule SMILES: CN=C1C=CCO1
Rotational constants A, B, C (GHz): 7.03815, 2.06968, 1.63181
Dipole moment mu (Debye): 2.7356
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 749.1962
Zero-point vibrational energy (Hartree): 0.113993
Internal energy at 0 K (Hartree): -324.595031
Internal energy at 298.15 K (Hartree): -324.588341
Enthalpy at 298.15 K (Hartree): -324.587397
Free energy at 298.15 K (Hartree): -324.626882
Heat capacity at 298.15 K (cal/mol K): 23.343
Atomization energy at 0 K (kcal/mol): -1387.30944738
Atomization energy at 298.15 K (kcal/mol): -1395.554288131
Atomization enthalpy at 298.15 K (kcal/mol): -1403.259471142
Atomization free energy at 298.15 K (kcal/mol): -1296.043910911