Molecule SMILES: C#CCN(C=O)C1CC1
Rotational constants A, B, C (GHz): 1.92022, 1.42841, 0.94943
Dipole moment mu (Debye): 3.4794
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1266.8754
Zero-point vibrational energy (Hartree): 0.145968
Internal energy at 0 K (Hartree): -401.910226
Internal energy at 298.15 K (Hartree): -401.900925
Enthalpy at 298.15 K (Hartree): -401.899981
Free energy at 298.15 K (Hartree): -401.945221
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1777.058424825
Atomization energy at 298.15 K (kcal/mol): -1787.220305571
Atomization enthalpy at 298.15 K (kcal/mol): -1797.296217584
Atomization free energy at 298.15 K (kcal/mol): -1656.14057807