Molecule SMILES: CC1CC(C#N)C1=NO
Rotational constants A, B, C (GHz): 2.0748, 1.4513, 0.9897
Dipole moment mu (Debye): 4.0671
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1218.3194
Zero-point vibrational energy (Hartree): 0.134642
Internal energy at 0 K (Hartree): -417.971095
Internal energy at 298.15 K (Hartree): -417.96192
Enthalpy at 298.15 K (Hartree): -417.960976
Free energy at 298.15 K (Hartree): -418.005662
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1666.650098802
Atomization energy at 298.15 K (kcal/mol): -1676.0018654291
Atomization enthalpy at 298.15 K (kcal/mol): -1685.4847814371
Atomization free energy at 298.15 K (kcal/mol): -1551.841052162