Molecule SMILES: CC1C(O)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.66462, 1.26345, 1.14156
Dipole moment mu (Debye): 5.0115
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1157.88
Zero-point vibrational energy (Hartree): 0.158641
Internal energy at 0 K (Hartree): -419.202572
Internal energy at 298.15 K (Hartree): -419.193065
Enthalpy at 298.15 K (Hartree): -419.192121
Free energy at 298.15 K (Hartree): -419.236327
Heat capacity at 298.15 K (cal/mol K): 35.828
Atomization energy at 0 K (kcal/mol): -1811.561379681
Atomization energy at 298.15 K (kcal/mol): -1822.481918808
Atomization enthalpy at 298.15 K (kcal/mol): -1833.150826826
Atomization free energy at 298.15 K (kcal/mol): -1682.8718339611