Molecule SMILES: CC#Cc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.72098, 0.76465, 0.68951
Dipole moment mu (Debye): 6.7273
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1544.5908
Zero-point vibrational energy (Hartree): 0.088501
Internal energy at 0 K (Hartree): -452.745799
Internal energy at 298.15 K (Hartree): -452.737432
Enthalpy at 298.15 K (Hartree): -452.736488
Free energy at 298.15 K (Hartree): -452.781233
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1389.284218203
Atomization energy at 298.15 K (kcal/mol): -1395.588173617
Atomization enthalpy at 298.15 K (kcal/mol): -1402.6991056051
Atomization free energy at 298.15 K (kcal/mol): -1301.505121738