Molecule SMILES: COC1C2C3C(C)N2C13
Rotational constants A, B, C (GHz): 5.68664, 0.96975, 0.95714
Dipole moment mu (Debye): 1.2609
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1324.9309
Zero-point vibrational energy (Hartree): 0.170126
Internal energy at 0 K (Hartree): -403.0374
Internal energy at 298.15 K (Hartree): -403.028957
Enthalpy at 298.15 K (Hartree): -403.028012
Free energy at 298.15 K (Hartree): -403.070569
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -1856.5186344771
Atomization energy at 298.15 K (kcal/mol): -1868.9960234331
Atomization enthalpy at 298.15 K (kcal/mol): -1880.257299947
Atomization free energy at 298.15 K (kcal/mol): -1721.0839945161