Molecule SMILES: CC1CC(=NO)C1C#N
Rotational constants A, B, C (GHz): 2.30254, 1.30052, 0.93483
Dipole moment mu (Debye): 4.1357
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1254.0833
Zero-point vibrational energy (Hartree): 0.134538
Internal energy at 0 K (Hartree): -417.97091
Internal energy at 298.15 K (Hartree): -417.961775
Enthalpy at 298.15 K (Hartree): -417.960831
Free energy at 298.15 K (Hartree): -418.005779
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1666.534009637
Atomization energy at 298.15 K (kcal/mol): -1675.910876624
Atomization enthalpy at 298.15 K (kcal/mol): -1685.393792632
Atomization free energy at 298.15 K (kcal/mol): -1551.9144707151