Molecule SMILES: CC#CC(C)NC(N)=O
Rotational constants A, B, C (GHz): 3.39098, 0.7212, 0.64299
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1780.5829
Zero-point vibrational energy (Hartree): 0.157236
Internal energy at 0 K (Hartree): -419.229713
Internal energy at 298.15 K (Hartree): -419.218645
Enthalpy at 298.15 K (Hartree): -419.217701
Free energy at 298.15 K (Hartree): -419.26823
Heat capacity at 298.15 K (cal/mol K): 38.177
Atomization energy at 0 K (kcal/mol): -1828.5926014501
Atomization energy at 298.15 K (kcal/mol): -1838.533599028
Atomization enthalpy at 298.15 K (kcal/mol): -1849.202507046
Atomization free energy at 298.15 K (kcal/mol): -1702.8912535881