Molecule SMILES: CCC(C)(NC=O)C#C
Rotational constants A, B, C (GHz): 2.22047, 1.27271, 1.08598
Dipole moment mu (Debye): 3.1358
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1237.7349
Zero-point vibrational energy (Hartree): 0.167728
Internal energy at 0 K (Hartree): -403.146328
Internal energy at 298.15 K (Hartree): -403.135751
Enthalpy at 298.15 K (Hartree): -403.134806
Free energy at 298.15 K (Hartree): -403.181472
Heat capacity at 298.15 K (cal/mol K): 38.674
Atomization energy at 0 K (kcal/mol): -1924.871934829
Atomization energy at 298.15 K (kcal/mol): -1936.0102195791
Atomization enthalpy at 298.15 K (kcal/mol): -1947.271496093
Atomization free energy at 298.15 K (kcal/mol): -1790.676625143