Molecule SMILES: C1CN1C1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.60041, 1.47229, 1.27463
Dipole moment mu (Debye): 2.3201
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1021.2233
Zero-point vibrational energy (Hartree): 0.147217
Internal energy at 0 K (Hartree): -401.813143
Internal energy at 298.15 K (Hartree): -401.805789
Enthalpy at 298.15 K (Hartree): -401.804845
Free energy at 298.15 K (Hartree): -401.845054
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1716.1379685781
Atomization energy at 298.15 K (kcal/mol): -1727.5216093471
Atomization enthalpy at 298.15 K (kcal/mol): -1737.59752136
Atomization free energy at 298.15 K (kcal/mol): -1593.284884067