Molecule SMILES: CC12CCC3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.40992, 1.90708, 1.55422
Dipole moment mu (Debye): 2.754
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 947.5832
Zero-point vibrational energy (Hartree): 0.148796
Internal energy at 0 K (Hartree): -401.94884
Internal energy at 298.15 K (Hartree): -401.941299
Enthalpy at 298.15 K (Hartree): -401.940355
Free energy at 298.15 K (Hartree): -401.980566
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1801.2890573511
Atomization energy at 298.15 K (kcal/mol): -1812.5553539371
Atomization enthalpy at 298.15 K (kcal/mol): -1822.63126595
Atomization free energy at 298.15 K (kcal/mol): -1678.3198836751