Molecule SMILES: O=C1OCC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.4126, 1.76705, 1.51185
Dipole moment mu (Debye): 4.8291
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 919.7098
Zero-point vibrational energy (Hartree): 0.100934
Internal energy at 0 K (Hartree): -436.660597
Internal energy at 298.15 K (Hartree): -436.653228
Enthalpy at 298.15 K (Hartree): -436.652284
Free energy at 298.15 K (Hartree): -436.692662
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1484.4233677291
Atomization energy at 298.15 K (kcal/mol): -1492.242757378
Atomization enthalpy at 298.15 K (kcal/mol): -1499.946685371
Atomization free energy at 298.15 K (kcal/mol): -1388.152819476