Molecule SMILES: CC(O)C1CC1CC#N
Rotational constants A, B, C (GHz): 3.66303, 0.81372, 0.7185
Dipole moment mu (Debye): 4.974
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1580.5432
Zero-point vibrational energy (Hartree): 0.169525
Internal energy at 0 K (Hartree): -403.152347
Internal energy at 298.15 K (Hartree): -403.142358
Enthalpy at 298.15 K (Hartree): -403.141414
Free energy at 298.15 K (Hartree): -403.187908
Heat capacity at 298.15 K (cal/mol K): 36.213
Atomization energy at 0 K (kcal/mol): -1928.6489115001
Atomization energy at 298.15 K (kcal/mol): -1940.156171542
Atomization enthalpy at 298.15 K (kcal/mol): -1951.418075565
Atomization free energy at 298.15 K (kcal/mol): -1794.715273067