Molecule SMILES: CC1C(CC1=NO)C#N
Rotational constants A, B, C (GHz): 3.0045, 1.01673, 0.8056
Dipole moment mu (Debye): 3.6439
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1376.4584
Zero-point vibrational energy (Hartree): 0.134566
Internal energy at 0 K (Hartree): -417.974775
Internal energy at 298.15 K (Hartree): -417.965608
Enthalpy at 298.15 K (Hartree): -417.964664
Free energy at 298.15 K (Hartree): -418.009146
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1668.9593319221
Atomization energy at 298.15 K (kcal/mol): -1678.316118621
Atomization enthalpy at 298.15 K (kcal/mol): -1687.7990346291
Atomization free energy at 298.15 K (kcal/mol): -1554.0272935181