Molecule SMILES: COC1C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.83675, 1.58144, 1.24957
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1069.0104
Zero-point vibrational energy (Hartree): 0.172109
Internal energy at 0 K (Hartree): -403.090003
Internal energy at 298.15 K (Hartree): -403.082108
Enthalpy at 298.15 K (Hartree): -403.081163
Free energy at 298.15 K (Hartree): -403.122344
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1889.5274904041
Atomization energy at 298.15 K (kcal/mol): -1902.348754292
Atomization enthalpy at 298.15 K (kcal/mol): -1913.610030806
Atomization free energy at 298.15 K (kcal/mol): -1753.5732729911