Molecule SMILES: CC(O)C1CN1CC#C
Rotational constants A, B, C (GHz): 2.27092, 1.18294, 1.06695
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1272.873
Zero-point vibrational energy (Hartree): 0.167998
Internal energy at 0 K (Hartree): -403.073742
Internal energy at 298.15 K (Hartree): -403.063647
Enthalpy at 298.15 K (Hartree): -403.062703
Free energy at 298.15 K (Hartree): -403.108739
Heat capacity at 298.15 K (cal/mol K): 37.386
Atomization energy at 0 K (kcal/mol): -1879.323566555
Atomization energy at 298.15 K (kcal/mol): -1890.764310643
Atomization enthalpy at 298.15 K (kcal/mol): -1902.026214666
Atomization free energy at 298.15 K (kcal/mol): -1745.036013046