Molecule SMILES: CCC(C)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.82161, 0.62265, 0.54894
Dipole moment mu (Debye): 3.9578
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 2021.7309
Zero-point vibrational energy (Hartree): 0.16835
Internal energy at 0 K (Hartree): -403.16515
Internal energy at 298.15 K (Hartree): -403.153817
Enthalpy at 298.15 K (Hartree): -403.152873
Free energy at 298.15 K (Hartree): -403.204598
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -1936.6829092271
Atomization energy at 298.15 K (kcal/mol): -1947.3467971731
Atomization enthalpy at 298.15 K (kcal/mol): -1958.608701196
Atomization free energy at 298.15 K (kcal/mol): -1805.1883982771