Molecule SMILES: CC1C2COCCN12
Rotational constants A, B, C (GHz): 3.03133, 2.07741, 1.85269
Dipole moment mu (Debye): 0.3286
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 841.0787
Zero-point vibrational energy (Hartree): 0.16761
Internal energy at 0 K (Hartree): -365.033123
Internal energy at 298.15 K (Hartree): -365.025888
Enthalpy at 298.15 K (Hartree): -365.024944
Free energy at 298.15 K (Hartree): -365.064203
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1757.682829432
Atomization energy at 298.15 K (kcal/mol): -1770.0290690071
Atomization enthalpy at 298.15 K (kcal/mol): -1780.698604534
Atomization free energy at 298.15 K (kcal/mol): -1630.0644415751