Molecule SMILES: OC1CCC11CN2CC12
Rotational constants A, B, C (GHz): 2.84666, 1.4701, 1.20882
Dipole moment mu (Debye): 1.5396
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1092.642
Zero-point vibrational energy (Hartree): 0.171702
Internal energy at 0 K (Hartree): -403.083894
Internal energy at 298.15 K (Hartree): -403.075835
Enthalpy at 298.15 K (Hartree): -403.074891
Free energy at 298.15 K (Hartree): -403.116338
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1885.6940379231
Atomization energy at 298.15 K (kcal/mol): -1898.412390335
Atomization enthalpy at 298.15 K (kcal/mol): -1909.674294358
Atomization free energy at 298.15 K (kcal/mol): -1749.804453937