Molecule SMILES: COC1CC11CN2CC12
Rotational constants A, B, C (GHz): 3.9868, 1.02289, 0.98179
Dipole moment mu (Debye): 2.3802
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1300.6301
Zero-point vibrational energy (Hartree): 0.17027
Internal energy at 0 K (Hartree): -403.065297
Internal energy at 298.15 K (Hartree): -403.0567
Enthalpy at 298.15 K (Hartree): -403.055756
Free energy at 298.15 K (Hartree): -403.098742
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1874.0242530501
Atomization energy at 298.15 K (kcal/mol): -1886.4050056201
Atomization enthalpy at 298.15 K (kcal/mol): -1897.666909643
Atomization free energy at 298.15 K (kcal/mol): -1738.7628055731