Molecule SMILES: CC1(CCC1CO)C#N
Rotational constants A, B, C (GHz): 2.36316, 1.13061, 1.00694
Dipole moment mu (Debye): 4.3353
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1294.162
Zero-point vibrational energy (Hartree): 0.170236
Internal energy at 0 K (Hartree): -403.151806
Internal energy at 298.15 K (Hartree): -403.142132
Enthalpy at 298.15 K (Hartree): -403.141187
Free energy at 298.15 K (Hartree): -403.186275
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1928.3094291311
Atomization energy at 298.15 K (kcal/mol): -1940.0143545081
Atomization enthalpy at 298.15 K (kcal/mol): -1951.275631022
Atomization free energy at 298.15 K (kcal/mol): -1793.6905508701