Molecule SMILES: C#CC1(CN(C1)C=O)O
Rotational constants A, B, C (GHz): 3.53801, 0.97005, 0.8981
Dipole moment mu (Debye): 4.915
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1303.4574
Zero-point vibrational energy (Hartree): 0.121696
Internal energy at 0 K (Hartree): -437.849061
Internal energy at 298.15 K (Hartree): -437.83981
Enthalpy at 298.15 K (Hartree): -437.838866
Free energy at 298.15 K (Hartree): -437.884481
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1602.3436039911
Atomization energy at 298.15 K (kcal/mol): -1610.7591271901
Atomization enthalpy at 298.15 K (kcal/mol): -1619.649047193
Atomization free energy at 298.15 K (kcal/mol): -1494.807386661