Molecule SMILES: CC1(CCC1=NO)C#N
Rotational constants A, B, C (GHz): 2.35219, 1.23268, 1.09984
Dipole moment mu (Debye): 4.1176
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1194.0855
Zero-point vibrational energy (Hartree): 0.134199
Internal energy at 0 K (Hartree): -417.971655
Internal energy at 298.15 K (Hartree): -417.96235
Enthalpy at 298.15 K (Hartree): -417.961406
Free energy at 298.15 K (Hartree): -418.006805
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1667.001503842
Atomization energy at 298.15 K (kcal/mol): -1676.2716942991
Atomization enthalpy at 298.15 K (kcal/mol): -1685.7546103071
Atomization free energy at 298.15 K (kcal/mol): -1552.558294949