Molecule SMILES: CC1(CC1C#N)OC=O
Rotational constants A, B, C (GHz): 3.1026, 0.96821, 0.92019
Dipole moment mu (Debye): 2.1115
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1298.7578
Zero-point vibrational energy (Hartree): 0.121909
Internal energy at 0 K (Hartree): -437.908952
Internal energy at 298.15 K (Hartree): -437.899877
Enthalpy at 298.15 K (Hartree): -437.898933
Free energy at 298.15 K (Hartree): -437.94313
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1639.92574551
Atomization energy at 298.15 K (kcal/mol): -1648.4517102931
Atomization enthalpy at 298.15 K (kcal/mol): -1657.341630296
Atomization free energy at 298.15 K (kcal/mol): -1531.6101620021