Molecule SMILES: CC1CC(OC=N1)C#N
Rotational constants A, B, C (GHz): 2.61328, 1.38772, 1.13476
Dipole moment mu (Debye): 3.4144
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1121.9349
Zero-point vibrational energy (Hartree): 0.137103
Internal energy at 0 K (Hartree): -418.034718
Internal energy at 298.15 K (Hartree): -418.026532
Enthalpy at 298.15 K (Hartree): -418.025588
Free energy at 298.15 K (Hartree): -418.067749
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1706.5741039091
Atomization energy at 298.15 K (kcal/mol): -1716.546476937
Atomization enthalpy at 298.15 K (kcal/mol): -1726.0293929451
Atomization free energy at 298.15 K (kcal/mol): -1590.801203445