Molecule SMILES: C1CN1C12CC3C1OC23
Rotational constants A, B, C (GHz): 3.65837, 1.39381, 1.25004
Dipole moment mu (Debye): 2.9756
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1045.4881
Zero-point vibrational energy (Hartree): 0.147603
Internal energy at 0 K (Hartree): -401.813191
Internal energy at 298.15 K (Hartree): -401.806019
Enthalpy at 298.15 K (Hartree): -401.805075
Free energy at 298.15 K (Hartree): -401.845098
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1716.1680890101
Atomization energy at 298.15 K (kcal/mol): -1727.6659364171
Atomization enthalpy at 298.15 K (kcal/mol): -1737.74184843
Atomization free energy at 298.15 K (kcal/mol): -1593.312494463