Molecule SMILES: CC1C2C(C#C)C(=O)N12
Rotational constants A, B, C (GHz): 2.26663, 1.60462, 1.31448
Dipole moment mu (Debye): 3.6099
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1033.2418
Zero-point vibrational energy (Hartree): 0.122481
Internal energy at 0 K (Hartree): -400.692721
Internal energy at 298.15 K (Hartree): -400.684331
Enthalpy at 298.15 K (Hartree): -400.683386
Free energy at 298.15 K (Hartree): -400.725643
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1640.9146996941
Atomization energy at 298.15 K (kcal/mol): -1649.8711356511
Atomization enthalpy at 298.15 K (kcal/mol): -1658.760428145
Atomization free energy at 298.15 K (kcal/mol): -1532.0669885541