Molecule SMILES: CCCC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.01349, 1.06193, 0.92852
Dipole moment mu (Debye): 3.3198
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1359.5421
Zero-point vibrational energy (Hartree): 0.170268
Internal energy at 0 K (Hartree): -403.09947
Internal energy at 298.15 K (Hartree): -403.090494
Enthalpy at 298.15 K (Hartree): -403.08955
Free energy at 298.15 K (Hartree): -403.133815
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1895.4681181071
Atomization energy at 298.15 K (kcal/mol): -1907.6110447661
Atomization enthalpy at 298.15 K (kcal/mol): -1918.872948789
Atomization free energy at 298.15 K (kcal/mol): -1760.7714287301