Molecule SMILES: CC1(C#C)C2N1CC2=O
Rotational constants A, B, C (GHz): 3.81907, 1.12679, 1.09516
Dipole moment mu (Debye): 2.0295
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1141.72
Zero-point vibrational energy (Hartree): 0.121686
Internal energy at 0 K (Hartree): -400.679409
Internal energy at 298.15 K (Hartree): -400.671008
Enthalpy at 298.15 K (Hartree): -400.670064
Free energy at 298.15 K (Hartree): -400.712168
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1632.5612998861
Atomization energy at 298.15 K (kcal/mol): -1641.510833244
Atomization enthalpy at 298.15 K (kcal/mol): -1650.400753247
Atomization free energy at 298.15 K (kcal/mol): -1523.6113047791