Molecule SMILES: CC1C(CC#N)OC1=N
Rotational constants A, B, C (GHz): 3.21142, 1.03224, 0.84382
Dipole moment mu (Debye): 3.883
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1338.8269
Zero-point vibrational energy (Hartree): 0.135545
Internal energy at 0 K (Hartree): -418.025889
Internal energy at 298.15 K (Hartree): -418.016965
Enthalpy at 298.15 K (Hartree): -418.016021
Free energy at 298.15 K (Hartree): -418.060316
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1701.033826948
Atomization energy at 298.15 K (kcal/mol): -1710.5430983341
Atomization enthalpy at 298.15 K (kcal/mol): -1720.0260143421
Atomization free energy at 298.15 K (kcal/mol): -1586.1369290481