Molecule SMILES: CC1(CCC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.50981, 1.28097, 1.1757
Dipole moment mu (Debye): 4.2625
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1145.6093
Zero-point vibrational energy (Hartree): 0.147086
Internal energy at 0 K (Hartree): -402.004943
Internal energy at 298.15 K (Hartree): -401.996246
Enthalpy at 298.15 K (Hartree): -401.995302
Free energy at 298.15 K (Hartree): -402.038421
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -1836.4941947781
Atomization energy at 298.15 K (kcal/mol): -1847.0350909601
Atomization enthalpy at 298.15 K (kcal/mol): -1857.111002973
Atomization free energy at 298.15 K (kcal/mol): -1714.6244168701