Molecule SMILES: COC12CC1N1C(C)C21
Rotational constants A, B, C (GHz): 3.56787, 1.22826, 1.12789
Dipole moment mu (Debye): 0.4538
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1178.404
Zero-point vibrational energy (Hartree): 0.169495
Internal energy at 0 K (Hartree): -403.033376
Internal energy at 298.15 K (Hartree): -403.02452
Enthalpy at 298.15 K (Hartree): -403.023576
Free energy at 298.15 K (Hartree): -403.066935
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1853.993538261
Atomization energy at 298.15 K (kcal/mol): -1866.211766
Atomization enthalpy at 298.15 K (kcal/mol): -1877.473670023
Atomization free energy at 298.15 K (kcal/mol): -1718.80362681