Molecule SMILES: CC#CC1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.48884, 1.04489, 0.87251
Dipole moment mu (Debye): 3.3721
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1374.5528
Zero-point vibrational energy (Hartree): 0.121745
Internal energy at 0 K (Hartree): -437.872833
Internal energy at 298.15 K (Hartree): -437.862962
Enthalpy at 298.15 K (Hartree): -437.862018
Free energy at 298.15 K (Hartree): -437.909844
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1617.2607479391
Atomization energy at 298.15 K (kcal/mol): -1625.287215558
Atomization enthalpy at 298.15 K (kcal/mol): -1634.177135561
Atomization free energy at 298.15 K (kcal/mol): -1510.7228974281