Molecule SMILES: CN=C1OCOC1C#C
Rotational constants A, B, C (GHz): 2.43407, 1.42654, 1.03282
Dipole moment mu (Debye): 1.4006
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1172.6878
Zero-point vibrational energy (Hartree): 0.122864
Internal energy at 0 K (Hartree): -437.848763
Internal energy at 298.15 K (Hartree): -437.839865
Enthalpy at 298.15 K (Hartree): -437.838921
Free energy at 298.15 K (Hartree): -437.883146
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1602.1566063091
Atomization energy at 298.15 K (kcal/mol): -1610.793640185
Atomization enthalpy at 298.15 K (kcal/mol): -1619.683560188
Atomization free energy at 298.15 K (kcal/mol): -1493.969662146