Molecule SMILES: CC#CC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.40741, 0.98171, 0.86397
Dipole moment mu (Debye): 3.5538
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1375.9955
Zero-point vibrational energy (Hartree): 0.123009
Internal energy at 0 K (Hartree): -400.665167
Internal energy at 298.15 K (Hartree): -400.65653
Enthalpy at 298.15 K (Hartree): -400.655586
Free energy at 298.15 K (Hartree): -400.700469
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1623.6243167081
Atomization energy at 298.15 K (kcal/mol): -1632.425757942
Atomization enthalpy at 298.15 K (kcal/mol): -1641.315677945
Atomization free energy at 298.15 K (kcal/mol): -1516.2700769881