Molecule SMILES: CC#CC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.74785, 1.15084, 0.91743
Dipole moment mu (Debye): 3.898
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1261.0824
Zero-point vibrational energy (Hartree): 0.139899
Internal energy at 0 K (Hartree): -363.883071
Internal energy at 298.15 K (Hartree): -363.873155
Enthalpy at 298.15 K (Hartree): -363.872211
Free energy at 298.15 K (Hartree): -363.919344
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1663.866468878
Atomization energy at 298.15 K (kcal/mol): -1672.7532513361
Atomization enthalpy at 298.15 K (kcal/mol): -1682.236794853
Atomization free energy at 298.15 K (kcal/mol): -1552.8776970301