Molecule SMILES: CC(O)C(C)CC#N
Rotational constants A, B, C (GHz): 3.52403, 1.16603, 1.04058
Dipole moment mu (Debye): 5.3065
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1187.3505
Zero-point vibrational energy (Hartree): 0.163556
Internal energy at 0 K (Hartree): -365.087297
Internal energy at 298.15 K (Hartree): -365.077657
Enthalpy at 298.15 K (Hartree): -365.076713
Free energy at 298.15 K (Hartree): -365.12167
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1791.677501998
Atomization energy at 298.15 K (kcal/mol): -1802.514582428
Atomization enthalpy at 298.15 K (kcal/mol): -1813.184117955
Atomization free energy at 298.15 K (kcal/mol): -1666.125501278