Molecule SMILES: C1CC23C1OC21CN3C1
Rotational constants A, B, C (GHz): 3.31537, 1.84945, 1.52507
Dipole moment mu (Debye): 0.7424
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 906.9861
Zero-point vibrational energy (Hartree): 0.148379
Internal energy at 0 K (Hartree): -401.765948
Internal energy at 298.15 K (Hartree): -401.759311
Enthalpy at 298.15 K (Hartree): -401.758366
Free energy at 298.15 K (Hartree): -401.796496
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1686.522681323
Atomization energy at 298.15 K (kcal/mol): -1698.3562460451
Atomization enthalpy at 298.15 K (kcal/mol): -1708.431530549
Atomization free energy at 298.15 K (kcal/mol): -1562.814302045