Molecule SMILES: CCC1(CO1)C(O)C#N
Rotational constants A, B, C (GHz): 2.45283, 1.28354, 1.04119
Dipole moment mu (Debye): 4.0379
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1209.2423
Zero-point vibrational energy (Hartree): 0.145312
Internal energy at 0 K (Hartree): -439.070321
Internal energy at 298.15 K (Hartree): -439.060584
Enthalpy at 298.15 K (Hartree): -439.05964
Free energy at 298.15 K (Hartree): -439.105497
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1740.8436254171
Atomization energy at 298.15 K (kcal/mol): -1750.73128473
Atomization enthalpy at 298.15 K (kcal/mol): -1760.8071967431
Atomization free energy at 298.15 K (kcal/mol): -1619.783334119