Molecule SMILES: CC1(C)CC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.96952, 1.6982, 1.08075
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1148.8798
Zero-point vibrational energy (Hartree): 0.145057
Internal energy at 0 K (Hartree): -401.972801
Internal energy at 298.15 K (Hartree): -401.963278
Enthalpy at 298.15 K (Hartree): -401.962334
Free energy at 298.15 K (Hartree): -402.006621
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1816.3248005001
Atomization energy at 298.15 K (kcal/mol): -1826.3473742481
Atomization enthalpy at 298.15 K (kcal/mol): -1836.423286261
Atomization free energy at 298.15 K (kcal/mol): -1694.6696306701