Molecule SMILES: C#Cc1c(=O)nnon1
Rotational constants A, B, C (GHz): 3.20857, 1.54413, 1.04245
Dipole moment mu (Debye): 2.2485
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.1197
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1005.5165
Zero-point vibrational energy (Hartree): 0.05029
Internal energy at 0 K (Hartree): -467.475322
Internal energy at 298.15 K (Hartree): -467.467716
Enthalpy at 298.15 K (Hartree): -467.466772
Free energy at 298.15 K (Hartree): -467.508381
Heat capacity at 298.15 K (cal/mol K): 26.916
Atomization energy at 0 K (kcal/mol): -1071.29591498
Atomization energy at 298.15 K (kcal/mol): -1075.411119002
Atomization enthalpy at 298.15 K (kcal/mol): -1080.743062975
Atomization free energy at 298.15 K (kcal/mol): -1001.774820379