Molecule SMILES: CC#CC(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 2.26911, 1.02667, 0.96292
Dipole moment mu (Debye): 3.4465
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1383.7563
Zero-point vibrational energy (Hartree): 0.143671
Internal energy at 0 K (Hartree): -439.097914
Internal energy at 298.15 K (Hartree): -439.086761
Enthalpy at 298.15 K (Hartree): -439.085817
Free energy at 298.15 K (Hartree): -439.135743
Heat capacity at 298.15 K (cal/mol K): 38.702
Atomization energy at 0 K (kcal/mol): -1758.1584812541
Atomization energy at 298.15 K (kcal/mol): -1767.1575878231
Atomization enthalpy at 298.15 K (kcal/mol): -1777.2334998361
Atomization free energy at 298.15 K (kcal/mol): -1638.762971333