Molecule SMILES: CC1OC(=N)C1(O)C#C
Rotational constants A, B, C (GHz): 2.05414, 1.60915, 1.23646
Dipole moment mu (Debye): 1.4686
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1084.5145
Zero-point vibrational energy (Hartree): 0.121218
Internal energy at 0 K (Hartree): -437.844596
Internal energy at 298.15 K (Hartree): -437.835294
Enthalpy at 298.15 K (Hartree): -437.83435
Free energy at 298.15 K (Hartree): -437.878568
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1599.5417763061
Atomization energy at 298.15 K (kcal/mol): -1607.925296546
Atomization enthalpy at 298.15 K (kcal/mol): -1616.815216549
Atomization free energy at 298.15 K (kcal/mol): -1491.096925944