Molecule SMILES: C1CN1C1CC2OC12
Rotational constants A, B, C (GHz): 4.47611, 1.70478, 1.54962
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 866.5189
Zero-point vibrational energy (Hartree): 0.142601
Internal energy at 0 K (Hartree): -363.780094
Internal energy at 298.15 K (Hartree): -363.773194
Enthalpy at 298.15 K (Hartree): -363.77225
Free energy at 298.15 K (Hartree): -363.811392
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1599.247474585
Atomization energy at 298.15 K (kcal/mol): -1610.026824187
Atomization enthalpy at 298.15 K (kcal/mol): -1619.510367704
Atomization free energy at 298.15 K (kcal/mol): -1485.136845462