Molecule SMILES: CC(O)CC1CC1C#N
Rotational constants A, B, C (GHz): 2.90296, 0.89531, 0.78253
Dipole moment mu (Debye): 3.1684
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1511.5333
Zero-point vibrational energy (Hartree): 0.169665
Internal energy at 0 K (Hartree): -403.155601
Internal energy at 298.15 K (Hartree): -403.145737
Enthalpy at 298.15 K (Hartree): -403.144792
Free energy at 298.15 K (Hartree): -403.191091
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1930.6908257861
Atomization energy at 298.15 K (kcal/mol): -1942.276524453
Atomization enthalpy at 298.15 K (kcal/mol): -1953.537800967
Atomization free energy at 298.15 K (kcal/mol): -1796.712634214