Molecule SMILES: CC#CC(C)(O)C1CN1
Rotational constants A, B, C (GHz): 2.68932, 0.98476, 0.85812
Dipole moment mu (Debye): 2.8144
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1464.9754
Zero-point vibrational energy (Hartree): 0.168032
Internal energy at 0 K (Hartree): -403.096579
Internal energy at 298.15 K (Hartree): -403.085792
Enthalpy at 298.15 K (Hartree): -403.084848
Free energy at 298.15 K (Hartree): -403.133859
Heat capacity at 298.15 K (cal/mol K): 38.063
Atomization energy at 0 K (kcal/mol): -1893.6539895881
Atomization energy at 298.15 K (kcal/mol): -1904.6604974481
Atomization enthalpy at 298.15 K (kcal/mol): -1915.922401471
Atomization free energy at 298.15 K (kcal/mol): -1760.799039126