Molecule SMILES: CN1CC2(O)C3OC3C12
Rotational constants A, B, C (GHz): 2.55791, 1.84005, 1.36291
Dipole moment mu (Debye): 1.2469
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 981.4113
Zero-point vibrational energy (Hartree): 0.14634
Internal energy at 0 K (Hartree): -438.995651
Internal energy at 298.15 K (Hartree): -438.987671
Enthalpy at 298.15 K (Hartree): -438.986727
Free energy at 298.15 K (Hartree): -439.027634
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1693.9875283871
Atomization energy at 298.15 K (kcal/mol): -1704.977721013
Atomization enthalpy at 298.15 K (kcal/mol): -1715.053633026
Atomization free energy at 298.15 K (kcal/mol): -1570.923600852