Molecule SMILES: N#CC1OCOCC=C1
Rotational constants A, B, C (GHz): 3.47331, 1.19959, 0.94837
Dipole moment mu (Debye): 4.9956
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1189.8636
Zero-point vibrational energy (Hartree): 0.124998
Internal energy at 0 K (Hartree): -437.877582
Internal energy at 298.15 K (Hartree): -437.869662
Enthalpy at 298.15 K (Hartree): -437.868718
Free energy at 298.15 K (Hartree): -437.910746
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1620.24078818
Atomization energy at 298.15 K (kcal/mol): -1629.491525858
Atomization enthalpy at 298.15 K (kcal/mol): -1638.381445861
Atomization free energy at 298.15 K (kcal/mol): -1511.288910546