Molecule SMILES: COC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 2.82436, 1.41829, 1.21396
Dipole moment mu (Debye): 1.6974
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1127.4734
Zero-point vibrational energy (Hartree): 0.170369
Internal energy at 0 K (Hartree): -403.042521
Internal energy at 298.15 K (Hartree): -403.034055
Enthalpy at 298.15 K (Hartree): -403.033111
Free energy at 298.15 K (Hartree): -403.075648
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1859.732108066
Atomization energy at 298.15 K (kcal/mol): -1872.195064315
Atomization enthalpy at 298.15 K (kcal/mol): -1883.456968338
Atomization free energy at 298.15 K (kcal/mol): -1724.2711127271