Molecule SMILES: CN1CC=C(C1=O)C#C
Rotational constants A, B, C (GHz): 3.47984, 1.2645, 0.93839
Dipole moment mu (Debye): 3.9888
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1207.6643
Zero-point vibrational energy (Hartree): 0.123577
Internal energy at 0 K (Hartree): -400.7674
Internal energy at 298.15 K (Hartree): -400.758747
Enthalpy at 298.15 K (Hartree): -400.757803
Free energy at 298.15 K (Hartree): -400.800754
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1687.776444305
Atomization energy at 298.15 K (kcal/mol): -1696.5678453951
Atomization enthalpy at 298.15 K (kcal/mol): -1705.457765398
Atomization free energy at 298.15 K (kcal/mol): -1579.199817053