Molecule SMILES: O=C(C#C)C1COC=N1
Rotational constants A, B, C (GHz): 3.60955, 1.19878, 0.98075
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1146.5213
Zero-point vibrational energy (Hartree): 0.100316
Internal energy at 0 K (Hartree): -436.668152
Internal energy at 298.15 K (Hartree): -436.660069
Enthalpy at 298.15 K (Hartree): -436.659125
Free energy at 298.15 K (Hartree): -436.702117
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1489.1641982241
Atomization energy at 298.15 K (kcal/mol): -1496.5355464471
Atomization enthalpy at 298.15 K (kcal/mol): -1504.23947444
Atomization free energy at 298.15 K (kcal/mol): -1394.085917071