Molecule SMILES: CC1(NCCC1=O)C#C
Rotational constants A, B, C (GHz): 2.00771, 1.6339, 1.41171
Dipole moment mu (Debye): 2.7438
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1059.6363
Zero-point vibrational energy (Hartree): 0.14643
Internal energy at 0 K (Hartree): -401.9366
Internal energy at 298.15 K (Hartree): -401.927626
Enthalpy at 298.15 K (Hartree): -401.926682
Free energy at 298.15 K (Hartree): -401.970071
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1793.608347191
Atomization energy at 298.15 K (kcal/mol): -1803.97542338
Atomization enthalpy at 298.15 K (kcal/mol): -1814.051335393
Atomization free energy at 298.15 K (kcal/mol): -1671.7341767201