Molecule SMILES: CC1(CO)CCC1C#N
Rotational constants A, B, C (GHz): 2.57901, 1.16416, 0.99386
Dipole moment mu (Debye): 2.8126
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1265.1004
Zero-point vibrational energy (Hartree): 0.170163
Internal energy at 0 K (Hartree): -403.154635
Internal energy at 298.15 K (Hartree): -403.144987
Enthalpy at 298.15 K (Hartree): -403.144042
Free energy at 298.15 K (Hartree): -403.189154
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1930.0846520921
Atomization energy at 298.15 K (kcal/mol): -1941.8058927031
Atomization enthalpy at 298.15 K (kcal/mol): -1953.067169217
Atomization free energy at 298.15 K (kcal/mol): -1795.497149281