Molecule SMILES: COC12CC1N(C)C2
Rotational constants A, B, C (GHz): 5.22181, 1.36113, 1.25422
Dipole moment mu (Debye): 1.6905
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1041.1077
Zero-point vibrational energy (Hartree): 0.164193
Internal energy at 0 K (Hartree): -364.996434
Internal energy at 298.15 K (Hartree): -364.988085
Enthalpy at 298.15 K (Hartree): -364.987141
Free energy at 298.15 K (Hartree): -365.029044
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1734.6601517311
Atomization energy at 298.15 K (kcal/mol): -1746.30734628
Atomization enthalpy at 298.15 K (kcal/mol): -1756.976881807
Atomization free energy at 298.15 K (kcal/mol): -1608.001852644