Molecule SMILES: CC1(OCC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.65013, 1.38104, 1.25791
Dipole moment mu (Debye): 2.0729
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1075.9975
Zero-point vibrational energy (Hartree): 0.122232
Internal energy at 0 K (Hartree): -437.866273
Internal energy at 298.15 K (Hartree): -437.857726
Enthalpy at 298.15 K (Hartree): -437.856782
Free energy at 298.15 K (Hartree): -437.899437
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1613.144288899
Atomization energy at 298.15 K (kcal/mol): -1622.0015784341
Atomization enthalpy at 298.15 K (kcal/mol): -1630.891498437
Atomization free energy at 298.15 K (kcal/mol): -1504.192411265