Molecule SMILES: CC#CC(O)C1NC1C
Rotational constants A, B, C (GHz): 3.41948, 0.79222, 0.68684
Dipole moment mu (Debye): 2.4852
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1700.5211
Zero-point vibrational energy (Hartree): 0.168277
Internal energy at 0 K (Hartree): -403.093614
Internal energy at 298.15 K (Hartree): -403.082686
Enthalpy at 298.15 K (Hartree): -403.081742
Free energy at 298.15 K (Hartree): -403.131461
Heat capacity at 298.15 K (cal/mol K): 37.747
Atomization energy at 0 K (kcal/mol): -1891.7934254031
Atomization energy at 298.15 K (kcal/mol): -1902.7114544941
Atomization enthalpy at 298.15 K (kcal/mol): -1913.973358517
Atomization free energy at 298.15 K (kcal/mol): -1759.294272544