Molecule SMILES: ON=C1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.69616, 1.36043, 0.9863
Dipole moment mu (Debye): 4.3125
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1127.0988
Zero-point vibrational energy (Hartree): 0.087695
Internal energy at 0 K (Hartree): -452.659428
Internal energy at 298.15 K (Hartree): -452.651653
Enthalpy at 298.15 K (Hartree): -452.650709
Free energy at 298.15 K (Hartree): -452.692001
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1335.085638364
Atomization energy at 298.15 K (kcal/mol): -1341.761079106
Atomization enthalpy at 298.15 K (kcal/mol): -1348.872011094
Atomization free energy at 298.15 K (kcal/mol): -1245.51123865