Molecule SMILES: N=C1OCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.34737, 1.10953, 0.90547
Dipole moment mu (Debye): 4.2363
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1258.2074
Zero-point vibrational energy (Hartree): 0.123886
Internal energy at 0 K (Hartree): -437.870267
Internal energy at 298.15 K (Hartree): -437.861902
Enthalpy at 298.15 K (Hartree): -437.860957
Free energy at 298.15 K (Hartree): -437.904138
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1615.6505598451
Atomization energy at 298.15 K (kcal/mol): -1624.6220560181
Atomization enthalpy at 298.15 K (kcal/mol): -1633.511348512
Atomization free energy at 298.15 K (kcal/mol): -1507.142331074