Molecule SMILES: CC1(CCOC1=N)C#N
Rotational constants A, B, C (GHz): 2.06343, 1.64781, 1.4159
Dipole moment mu (Debye): 4.5027
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1031.453
Zero-point vibrational energy (Hartree): 0.136798
Internal energy at 0 K (Hartree): -418.046009
Internal energy at 298.15 K (Hartree): -418.037543
Enthalpy at 298.15 K (Hartree): -418.036599
Free energy at 298.15 K (Hartree): -418.079074
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1713.6593080281
Atomization energy at 298.15 K (kcal/mol): -1723.4559785361
Atomization enthalpy at 298.15 K (kcal/mol): -1732.9388945441
Atomization free energy at 298.15 K (kcal/mol): -1597.90774287