Molecule SMILES: CC#CCOC(=O)N
Rotational constants A, B, C (GHz): 7.58004, 0.76263, 0.69914
Dipole moment mu (Debye): 2.7256
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1557.6882
Zero-point vibrational energy (Hartree): 0.116739
Internal energy at 0 K (Hartree): -399.817952
Internal energy at 298.15 K (Hartree): -399.808441
Enthalpy at 298.15 K (Hartree): -399.807497
Free energy at 298.15 K (Hartree): -399.854937
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1486.6704774581
Atomization energy at 298.15 K (kcal/mol): -1494.033668064
Atomization enthalpy at 298.15 K (kcal/mol): -1502.331219571
Atomization free energy at 298.15 K (kcal/mol): -1389.243430118