Molecule SMILES: C(C#CCOC(=O)N)O
Rotational constants A, B, C (GHz): 5.86991, 0.50699, 0.4838
Dipole moment mu (Debye): 3.0084
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 2174.3132
Zero-point vibrational energy (Hartree): 0.121877
Internal energy at 0 K (Hartree): -475.020108
Internal energy at 298.15 K (Hartree): -475.009688
Enthalpy at 298.15 K (Hartree): -475.008743
Free energy at 298.15 K (Hartree): -475.058194
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1573.001283151
Atomization energy at 298.15 K (kcal/mol): -1580.68262082
Atomization enthalpy at 298.15 K (kcal/mol): -1589.571913314
Atomization free energy at 298.15 K (kcal/mol): -1466.881981143