Molecule SMILES: C1CC12CCN2CC=O
Rotational constants A, B, C (GHz): 3.26853, 0.993, 0.84388
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1395.4711
Zero-point vibrational energy (Hartree): 0.169203
Internal energy at 0 K (Hartree): -403.110705
Internal energy at 298.15 K (Hartree): -403.101662
Enthalpy at 298.15 K (Hartree): -403.100717
Free energy at 298.15 K (Hartree): -403.145323
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1902.518181722
Atomization energy at 298.15 K (kcal/mol): -1914.619065278
Atomization enthalpy at 298.15 K (kcal/mol): -1925.880341792
Atomization free energy at 298.15 K (kcal/mol): -1767.992802302