Molecule SMILES: CC12CCN1C(=O)CC2
Rotational constants A, B, C (GHz): 2.50373, 1.69896, 1.2635
Dipole moment mu (Debye): 3.898
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1065.0656
Zero-point vibrational energy (Hartree): 0.17248
Internal energy at 0 K (Hartree): -403.185099
Internal energy at 298.15 K (Hartree): -403.176984
Enthalpy at 298.15 K (Hartree): -403.17604
Free energy at 298.15 K (Hartree): -403.217581
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1949.201086268
Atomization energy at 298.15 K (kcal/mol): -1961.8842981761
Atomization enthalpy at 298.15 K (kcal/mol): -1973.146202199
Atomization free energy at 298.15 K (kcal/mol): -1813.335347624