Molecule SMILES: CCC1(CO)CC1C#N
Rotational constants A, B, C (GHz): 2.0773, 1.31053, 0.97406
Dipole moment mu (Debye): 4.7785
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1284.2832
Zero-point vibrational energy (Hartree): 0.16992
Internal energy at 0 K (Hartree): -403.153587
Internal energy at 298.15 K (Hartree): -403.143664
Enthalpy at 298.15 K (Hartree): -403.14272
Free energy at 298.15 K (Hartree): -403.188437
Heat capacity at 298.15 K (cal/mol K): 36.293
Atomization energy at 0 K (kcal/mol): -1929.4270226601
Atomization energy at 298.15 K (kcal/mol): -1940.975698296
Atomization enthalpy at 298.15 K (kcal/mol): -1952.237602319
Atomization free energy at 298.15 K (kcal/mol): -1795.0472253281