Molecule SMILES: CC#CC1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.74244, 1.0678, 0.8434
Dipole moment mu (Debye): 1.8026
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1381.4324
Zero-point vibrational energy (Hartree): 0.12177
Internal energy at 0 K (Hartree): -437.870938
Internal energy at 298.15 K (Hartree): -437.86121
Enthalpy at 298.15 K (Hartree): -437.860266
Free energy at 298.15 K (Hartree): -437.90688
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1616.0716183841
Atomization energy at 298.15 K (kcal/mol): -1624.1878197901
Atomization enthalpy at 298.15 K (kcal/mol): -1633.0777397931
Atomization free energy at 298.15 K (kcal/mol): -1508.8629607521