Molecule SMILES: N#CC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.6882, 1.65943, 1.51914
Dipole moment mu (Debye): 2.226
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 932.7052
Zero-point vibrational energy (Hartree): 0.126407
Internal energy at 0 K (Hartree): -400.745198
Internal energy at 298.15 K (Hartree): -400.738259
Enthalpy at 298.15 K (Hartree): -400.737315
Free energy at 298.15 K (Hartree): -400.776496
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1673.8444894871
Atomization energy at 298.15 K (kcal/mol): -1683.7114410031
Atomization enthalpy at 298.15 K (kcal/mol): -1692.601361006
Atomization free energy at 298.15 K (kcal/mol): -1563.977703731