Molecule SMILES: CN1C2C1C1(C)COC21
Rotational constants A, B, C (GHz): 2.92233, 1.47187, 1.24929
Dipole moment mu (Debye): 2.7411
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1103.1489
Zero-point vibrational energy (Hartree): 0.170103
Internal energy at 0 K (Hartree): -403.065052
Internal energy at 298.15 K (Hartree): -403.056834
Enthalpy at 298.15 K (Hartree): -403.05589
Free energy at 298.15 K (Hartree): -403.09723
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1873.870513345
Atomization energy at 298.15 K (kcal/mol): -1886.489091826
Atomization enthalpy at 298.15 K (kcal/mol): -1897.750995849
Atomization free energy at 298.15 K (kcal/mol): -1737.8140119651