Molecule SMILES: CC(O)C1(CC1C)C#N
Rotational constants A, B, C (GHz): 1.86834, 1.48536, 1.14742
Dipole moment mu (Debye): 3.3639
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1209.231
Zero-point vibrational energy (Hartree): 0.169013
Internal energy at 0 K (Hartree): -403.15859
Internal energy at 298.15 K (Hartree): -403.148445
Enthalpy at 298.15 K (Hartree): -403.1475
Free energy at 298.15 K (Hartree): -403.19347
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -1932.5664501871
Atomization energy at 298.15 K (kcal/mol): -1943.975818825
Atomization enthalpy at 298.15 K (kcal/mol): -1955.237095339
Atomization free energy at 298.15 K (kcal/mol): -1798.205478125