Molecule SMILES: NC(=O)C1CCC1C#C
Rotational constants A, B, C (GHz): 2.01751, 1.69174, 1.0816
Dipole moment mu (Debye): 2.9322
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1141.6101
Zero-point vibrational energy (Hartree): 0.147094
Internal energy at 0 K (Hartree): -401.940043
Internal energy at 298.15 K (Hartree): -401.930993
Enthalpy at 298.15 K (Hartree): -401.930049
Free energy at 298.15 K (Hartree): -401.974593
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1795.768860678
Atomization energy at 298.15 K (kcal/mol): -1806.088246183
Atomization enthalpy at 298.15 K (kcal/mol): -1816.164158196
Atomization free energy at 298.15 K (kcal/mol): -1674.571772418