Molecule SMILES: CC1(C)C(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.50711, 1.33333, 1.13134
Dipole moment mu (Debye): 3.1883
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1155.895
Zero-point vibrational energy (Hartree): 0.14492
Internal energy at 0 K (Hartree): -401.944123
Internal energy at 298.15 K (Hartree): -401.93444
Enthalpy at 298.15 K (Hartree): -401.933495
Free energy at 298.15 K (Hartree): -401.978469
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -1798.329097398
Atomization energy at 298.15 K (kcal/mol): -1808.2512697061
Atomization enthalpy at 298.15 K (kcal/mol): -1818.32655421
Atomization free energy at 298.15 K (kcal/mol): -1677.0039973021