Molecule SMILES: COC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.37894, 1.44576, 1.27369
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1063.9414
Zero-point vibrational energy (Hartree): 0.172367
Internal energy at 0 K (Hartree): -403.078248
Internal energy at 298.15 K (Hartree): -403.070658
Enthalpy at 298.15 K (Hartree): -403.069714
Free energy at 298.15 K (Hartree): -403.110215
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1882.151122109
Atomization energy at 298.15 K (kcal/mol): -1895.1637762421
Atomization enthalpy at 298.15 K (kcal/mol): -1906.425680265
Atomization free energy at 298.15 K (kcal/mol): -1745.96221633