Molecule SMILES: OCC1NC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.48431, 1.18852, 0.90522
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1271.208
Zero-point vibrational energy (Hartree): 0.121309
Internal energy at 0 K (Hartree): -437.819216
Internal energy at 298.15 K (Hartree): -437.809724
Enthalpy at 298.15 K (Hartree): -437.80878
Free energy at 298.15 K (Hartree): -437.85394
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1583.615597886
Atomization energy at 298.15 K (kcal/mol): -1591.8798914161
Atomization enthalpy at 298.15 K (kcal/mol): -1600.769811419
Atomization free energy at 298.15 K (kcal/mol): -1475.642634292