Molecule SMILES: ON=C1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.25923, 0.97978, 0.88318
Dipole moment mu (Debye): 3.5027
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1268.8724
Zero-point vibrational energy (Hartree): 0.112317
Internal energy at 0 K (Hartree): -416.750013
Internal energy at 298.15 K (Hartree): -416.742039
Enthalpy at 298.15 K (Hartree): -416.741095
Free energy at 298.15 K (Hartree): -416.782705
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1528.2617739781
Atomization energy at 298.15 K (kcal/mol): -1536.590073426
Atomization enthalpy at 298.15 K (kcal/mol): -1544.8869974239
Atomization free energy at 298.15 K (kcal/mol): -1425.647109735