Molecule SMILES: C1CN1C1CC2COC12
Rotational constants A, B, C (GHz): 3.44675, 1.32044, 1.19284
Dipole moment mu (Debye): 2.3155
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1112.603
Zero-point vibrational energy (Hartree): 0.172057
Internal energy at 0 K (Hartree): -403.070172
Internal energy at 298.15 K (Hartree): -403.062376
Enthalpy at 298.15 K (Hartree): -403.061431
Free energy at 298.15 K (Hartree): -403.102826
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1877.0833594251
Atomization energy at 298.15 K (kcal/mol): -1889.966746704
Atomization enthalpy at 298.15 K (kcal/mol): -1901.228023218
Atomization free energy at 298.15 K (kcal/mol): -1741.325552329