Molecule SMILES: C1CC2(C1)C3(N2)COC3
Rotational constants A, B, C (GHz): 3.31497, 1.13517, 1.11882
Dipole moment mu (Debye): 2.1227
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1205.3204
Zero-point vibrational energy (Hartree): 0.171295
Internal energy at 0 K (Hartree): -403.084843
Internal energy at 298.15 K (Hartree): -403.076584
Enthalpy at 298.15 K (Hartree): -403.075639
Free energy at 298.15 K (Hartree): -403.118095
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1886.289543964
Atomization energy at 298.15 K (kcal/mol): -1898.8823945761
Atomization enthalpy at 298.15 K (kcal/mol): -1910.14367109
Atomization free energy at 298.15 K (kcal/mol): -1750.90698725