Molecule SMILES: C#CC(=O)c1cnno1
Rotational constants A, B, C (GHz): 3.73265, 1.26741, 0.94615
Dipole moment mu (Debye): 2.0665
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): -0.1127
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1105.4402
Zero-point vibrational energy (Hartree): 0.064071
Internal energy at 0 K (Hartree): -451.489373
Internal energy at 298.15 K (Hartree): -451.481909
Enthalpy at 298.15 K (Hartree): -451.480965
Free energy at 298.15 K (Hartree): -451.522183
Heat capacity at 298.15 K (cal/mol K): 26.153
Atomization energy at 0 K (kcal/mol): -1228.7172152831
Atomization energy at 298.15 K (kcal/mol): -1233.810705836
Atomization enthalpy at 298.15 K (kcal/mol): -1239.7356458141
Atomization free energy at 298.15 K (kcal/mol): -1152.662496974