Molecule SMILES: CCC(CC#C)C(N)=O
Rotational constants A, B, C (GHz): 2.50323, 1.03298, 0.9099
Dipole moment mu (Debye): 3.4254
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1378.9737
Zero-point vibrational energy (Hartree): 0.168268
Internal energy at 0 K (Hartree): -403.158014
Internal energy at 298.15 K (Hartree): -403.147111
Enthalpy at 298.15 K (Hartree): -403.146167
Free energy at 298.15 K (Hartree): -403.194712
Heat capacity at 298.15 K (cal/mol K): 38.733
Atomization energy at 0 K (kcal/mol): -1932.2050050031
Atomization energy at 298.15 K (kcal/mol): -1943.1387218191
Atomization enthalpy at 298.15 K (kcal/mol): -1954.400625842
Atomization free energy at 298.15 K (kcal/mol): -1798.9848443031