Molecule SMILES: CC(C#N)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.20291, 1.26554, 0.99713
Dipole moment mu (Debye): 3.6031
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1159.4927
Zero-point vibrational energy (Hartree): 0.113491
Internal energy at 0 K (Hartree): -416.854615
Internal energy at 298.15 K (Hartree): -416.846556
Enthalpy at 298.15 K (Hartree): -416.845612
Free energy at 298.15 K (Hartree): -416.888401
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1593.900470396
Atomization energy at 298.15 K (kcal/mol): -1602.1754315791
Atomization enthalpy at 298.15 K (kcal/mol): -1610.472355577
Atomization free energy at 298.15 K (kcal/mol): -1491.972300999