Molecule SMILES: N#CC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.54952, 1.31991, 1.22465
Dipole moment mu (Debye): 1.3988
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1027.5694
Zero-point vibrational energy (Hartree): 0.126379
Internal energy at 0 K (Hartree): -400.76741
Internal energy at 298.15 K (Hartree): -400.760172
Enthalpy at 298.15 K (Hartree): -400.759228
Free energy at 298.15 K (Hartree): -400.799167
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1687.782719395
Atomization energy at 298.15 K (kcal/mol): -1697.4620457201
Atomization enthalpy at 298.15 K (kcal/mol): -1706.351965723
Atomization free energy at 298.15 K (kcal/mol): -1578.20396027