Molecule SMILES: CC(O)C1NC1CC#C
Rotational constants A, B, C (GHz): 3.83153, 0.79126, 0.71135
Dipole moment mu (Debye): 2.6299
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1616.8431
Zero-point vibrational energy (Hartree): 0.168311
Internal energy at 0 K (Hartree): -403.085512
Internal energy at 298.15 K (Hartree): -403.075204
Enthalpy at 298.15 K (Hartree): -403.07426
Free energy at 298.15 K (Hartree): -403.12163
Heat capacity at 298.15 K (cal/mol K): 37.542
Atomization energy at 0 K (kcal/mol): -1886.709347485
Atomization energy at 298.15 K (kcal/mol): -1898.016432156
Atomization enthalpy at 298.15 K (kcal/mol): -1909.278336179
Atomization free energy at 298.15 K (kcal/mol): -1753.125231565