Molecule SMILES: C1CN1C1C2CCOC12
Rotational constants A, B, C (GHz): 3.19655, 1.2519, 1.21969
Dipole moment mu (Debye): 1.8881
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1139.8161
Zero-point vibrational energy (Hartree): 0.172605
Internal energy at 0 K (Hartree): -403.094629
Internal energy at 298.15 K (Hartree): -403.086747
Enthalpy at 298.15 K (Hartree): -403.085802
Free energy at 298.15 K (Hartree): -403.127477
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1892.430347038
Atomization energy at 298.15 K (kcal/mol): -1905.2597685431
Atomization enthalpy at 298.15 K (kcal/mol): -1916.521045057
Atomization free energy at 298.15 K (kcal/mol): -1756.794276688