Molecule SMILES: CN=C1OC(C#C)C1O
Rotational constants A, B, C (GHz): 2.84782, 1.16285, 0.98588
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1238.9186
Zero-point vibrational energy (Hartree): 0.121569
Internal energy at 0 K (Hartree): -437.832458
Internal energy at 298.15 K (Hartree): -437.823063
Enthalpy at 298.15 K (Hartree): -437.822119
Free energy at 298.15 K (Hartree): -437.867203
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1591.925072064
Atomization energy at 298.15 K (kcal/mol): -1600.250233967
Atomization enthalpy at 298.15 K (kcal/mol): -1609.14015397
Atomization free energy at 298.15 K (kcal/mol): -1483.965286159