Molecule SMILES: CC1C(O)C(N)C1C#N
Rotational constants A, B, C (GHz): 2.54416, 1.38261, 1.14558
Dipole moment mu (Debye): 2.6989
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1127.1513
Zero-point vibrational energy (Hartree): 0.159711
Internal energy at 0 K (Hartree): -419.207815
Internal energy at 298.15 K (Hartree): -419.198402
Enthalpy at 298.15 K (Hartree): -419.197458
Free energy at 298.15 K (Hartree): -419.242173
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1814.851409368
Atomization energy at 298.15 K (kcal/mol): -1825.830934341
Atomization enthalpy at 298.15 K (kcal/mol): -1836.499842359
Atomization free energy at 298.15 K (kcal/mol): -1686.540251575