Molecule SMILES: CC1N2C(=O)CC12C#C
Rotational constants A, B, C (GHz): 2.82725, 1.36912, 1.09149
Dipole moment mu (Debye): 3.7357
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1119.8794
Zero-point vibrational energy (Hartree): 0.12186
Internal energy at 0 K (Hartree): -400.699124
Internal energy at 298.15 K (Hartree): -400.690604
Enthalpy at 298.15 K (Hartree): -400.68966
Free energy at 298.15 K (Hartree): -400.732099
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1644.932639821
Atomization energy at 298.15 K (kcal/mol): -1653.807499608
Atomization enthalpy at 298.15 K (kcal/mol): -1662.697419611
Atomization free energy at 298.15 K (kcal/mol): -1536.118186658