Molecule SMILES: C1OC23C1CN1C2CC31
Rotational constants A, B, C (GHz): 3.12628, 1.99006, 1.48302
Dipole moment mu (Debye): 1.1915
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 902.9428
Zero-point vibrational energy (Hartree): 0.15014
Internal energy at 0 K (Hartree): -401.830699
Internal energy at 298.15 K (Hartree): -401.824415
Enthalpy at 298.15 K (Hartree): -401.823471
Free energy at 298.15 K (Hartree): -401.860993
Heat capacity at 298.15 K (cal/mol K): 26.762
Atomization energy at 0 K (kcal/mol): -1727.154516582
Atomization energy at 298.15 K (kcal/mol): -1739.209591981
Atomization enthalpy at 298.15 K (kcal/mol): -1749.285503994
Atomization free energy at 298.15 K (kcal/mol): -1603.2867500181