Molecule SMILES: O=C1OCC11NC1C#C
Rotational constants A, B, C (GHz): 2.85641, 1.36359, 1.08204
Dipole moment mu (Debye): 4.7974
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1092.6536
Zero-point vibrational energy (Hartree): 0.099779
Internal energy at 0 K (Hartree): -436.632877
Internal energy at 298.15 K (Hartree): -436.624963
Enthalpy at 298.15 K (Hartree): -436.624019
Free energy at 298.15 K (Hartree): -436.665683
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1467.0288182491
Atomization energy at 298.15 K (kcal/mol): -1474.506215493
Atomization enthalpy at 298.15 K (kcal/mol): -1482.210143486
Atomization free energy at 298.15 K (kcal/mol): -1371.223254165