Molecule SMILES: CN1CC23CC(CC12)O3
Rotational constants A, B, C (GHz): 3.56046, 1.47686, 1.28441
Dipole moment mu (Debye): 2.0899
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1055.1009
Zero-point vibrational energy (Hartree): 0.172209
Internal energy at 0 K (Hartree): -403.073204
Internal energy at 298.15 K (Hartree): -403.065885
Enthalpy at 298.15 K (Hartree): -403.064941
Free energy at 298.15 K (Hartree): -403.10451
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1878.985966713
Atomization energy at 298.15 K (kcal/mol): -1892.168675785
Atomization enthalpy at 298.15 K (kcal/mol): -1903.430579808
Atomization free energy at 298.15 K (kcal/mol): -1742.382277485