Molecule SMILES: CC(C)(C#CCC#N)O
Rotational constants A, B, C (GHz): 3.49922, 0.67677, 0.64245
Dipole moment mu (Debye): 2.7041
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1775.9085
Zero-point vibrational energy (Hartree): 0.144117
Internal energy at 0 K (Hartree): -401.936383
Internal energy at 298.15 K (Hartree): -401.925785
Enthalpy at 298.15 K (Hartree): -401.92484
Free energy at 298.15 K (Hartree): -401.973592
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -1793.472177738
Atomization energy at 298.15 K (kcal/mol): -1802.8201793111
Atomization enthalpy at 298.15 K (kcal/mol): -1812.895463815
Atomization free energy at 298.15 K (kcal/mol): -1673.943635909