Molecule SMILES: C1CC1(CCC#N)C=O
Rotational constants A, B, C (GHz): 2.81953, 0.95253, 0.78315
Dipole moment mu (Debye): 5.6157
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1442.5369
Zero-point vibrational energy (Hartree): 0.146377
Internal energy at 0 K (Hartree): -401.969669
Internal energy at 298.15 K (Hartree): -401.960439
Enthalpy at 298.15 K (Hartree): -401.959495
Free energy at 298.15 K (Hartree): -402.004365
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1814.3594423121
Atomization energy at 298.15 K (kcal/mol): -1824.5658761971
Atomization enthalpy at 298.15 K (kcal/mol): -1834.64178821
Atomization free energy at 298.15 K (kcal/mol): -1693.2539703661