Molecule SMILES: CCC(C)(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.79634, 1.48867, 1.27024
Dipole moment mu (Debye): 3.7174
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1178.0995
Zero-point vibrational energy (Hartree): 0.167105
Internal energy at 0 K (Hartree): -403.15281
Internal energy at 298.15 K (Hartree): -403.14174
Enthalpy at 298.15 K (Hartree): -403.140795
Free energy at 298.15 K (Hartree): -403.18903
Heat capacity at 298.15 K (cal/mol K): 40.081
Atomization energy at 0 K (kcal/mol): -1928.9394481671
Atomization energy at 298.15 K (kcal/mol): -1939.7683709801
Atomization enthalpy at 298.15 K (kcal/mol): -1951.029647494
Atomization free energy at 298.15 K (kcal/mol): -1795.4193381651