Molecule SMILES: CCC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 2.04332, 1.34872, 0.95099
Dipole moment mu (Debye): 3.1037
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1266.2355
Zero-point vibrational energy (Hartree): 0.145683
Internal energy at 0 K (Hartree): -401.970094
Internal energy at 298.15 K (Hartree): -401.960588
Enthalpy at 298.15 K (Hartree): -401.959644
Free energy at 298.15 K (Hartree): -402.004802
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1814.6261336371
Atomization energy at 298.15 K (kcal/mol): -1824.659375038
Atomization enthalpy at 298.15 K (kcal/mol): -1834.735287051
Atomization free energy at 298.15 K (kcal/mol): -1693.5281917991