Molecule SMILES: C1CN2C3CCOC1C23
Rotational constants A, B, C (GHz): 2.42572, 2.08011, 1.62305
Dipole moment mu (Debye): 0.8101
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 926.1626
Zero-point vibrational energy (Hartree): 0.175745
Internal energy at 0 K (Hartree): -403.130492
Internal energy at 298.15 K (Hartree): -403.123801
Enthalpy at 298.15 K (Hartree): -403.122857
Free energy at 298.15 K (Hartree): -403.161214
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1914.934702305
Atomization energy at 298.15 K (kcal/mol): -1928.5114870291
Atomization enthalpy at 298.15 K (kcal/mol): -1939.773391052
Atomization free energy at 298.15 K (kcal/mol): -1777.964547821