Molecule SMILES: CCN(CC#C)C(=O)C
Rotational constants A, B, C (GHz): 1.87118, 1.33071, 0.90529
Dipole moment mu (Debye): 3.1924
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1363.8931
Zero-point vibrational energy (Hartree): 0.167807
Internal energy at 0 K (Hartree): -403.145508
Internal energy at 298.15 K (Hartree): -403.13476
Enthalpy at 298.15 K (Hartree): -403.133816
Free energy at 298.15 K (Hartree): -403.182915
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -1924.357377449
Atomization energy at 298.15 K (kcal/mol): -1935.3883581601
Atomization enthalpy at 298.15 K (kcal/mol): -1946.650262183
Atomization free energy at 298.15 K (kcal/mol): -1791.58212063