Molecule SMILES: NC(=O)CC1CC1C#C
Rotational constants A, B, C (GHz): 3.25716, 0.90667, 0.76666
Dipole moment mu (Debye): 3.837
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1461.101
Zero-point vibrational energy (Hartree): 0.145772
Internal energy at 0 K (Hartree): -401.938185
Internal energy at 298.15 K (Hartree): -401.928426
Enthalpy at 298.15 K (Hartree): -401.927482
Free energy at 298.15 K (Hartree): -401.973767
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1794.602948956
Atomization energy at 298.15 K (kcal/mol): -1804.47743058
Atomization enthalpy at 298.15 K (kcal/mol): -1814.553342593
Atomization free energy at 298.15 K (kcal/mol): -1674.053449984