Molecule SMILES: CC(C#N)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.346, 1.13213, 0.98832
Dipole moment mu (Debye): 2.922
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1189.1594
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -416.818608
Internal energy at 298.15 K (Hartree): -416.810514
Enthalpy at 298.15 K (Hartree): -416.80957
Free energy at 298.15 K (Hartree): -416.852385
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1571.305753833
Atomization energy at 298.15 K (kcal/mol): -1579.558752201
Atomization enthalpy at 298.15 K (kcal/mol): -1587.855676199
Atomization free energy at 298.15 K (kcal/mol): -1469.3719368551