Molecule SMILES: OC1CC11CCN2CC12
Rotational constants A, B, C (GHz): 3.25419, 1.25715, 1.18001
Dipole moment mu (Debye): 2.0229
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1135.0132
Zero-point vibrational energy (Hartree): 0.172236
Internal energy at 0 K (Hartree): -403.108383
Internal energy at 298.15 K (Hartree): -403.100376
Enthalpy at 298.15 K (Hartree): -403.099432
Free energy at 298.15 K (Hartree): -403.140688
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1901.0611058241
Atomization energy at 298.15 K (kcal/mol): -1913.812088704
Atomization enthalpy at 298.15 K (kcal/mol): -1925.073992727
Atomization free energy at 298.15 K (kcal/mol): -1765.084298087