Molecule SMILES: CC(O)C#CC1NC1C
Rotational constants A, B, C (GHz): 3.51302, 0.70615, 0.62121
Dipole moment mu (Debye): 2.8477
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1835.4657
Zero-point vibrational energy (Hartree): 0.168763
Internal energy at 0 K (Hartree): -403.094146
Internal energy at 298.15 K (Hartree): -403.083628
Enthalpy at 298.15 K (Hartree): -403.082684
Free energy at 298.15 K (Hartree): -403.131359
Heat capacity at 298.15 K (cal/mol K): 37.361
Atomization energy at 0 K (kcal/mol): -1892.1272601911
Atomization energy at 298.15 K (kcal/mol): -1903.302567972
Atomization enthalpy at 298.15 K (kcal/mol): -1914.564471995
Atomization free energy at 298.15 K (kcal/mol): -1759.230266626