Molecule SMILES: CN1C(COC1=O)C#C
Rotational constants A, B, C (GHz): 2.5517, 1.49068, 1.14375
Dipole moment mu (Debye): 4.5628
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1085.7732
Zero-point vibrational energy (Hartree): 0.124059
Internal energy at 0 K (Hartree): -437.896867
Internal energy at 298.15 K (Hartree): -437.888238
Enthalpy at 298.15 K (Hartree): -437.887294
Free energy at 298.15 K (Hartree): -437.930546
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1632.342299245
Atomization energy at 298.15 K (kcal/mol): -1641.148133042
Atomization enthalpy at 298.15 K (kcal/mol): -1650.038053045
Atomization free energy at 298.15 K (kcal/mol): -1523.713588746