Molecule SMILES: COC1C2C3N2CC13C
Rotational constants A, B, C (GHz): 2.61011, 1.54725, 1.2327
Dipole moment mu (Debye): 2.0049
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1107.2188
Zero-point vibrational energy (Hartree): 0.170381
Internal energy at 0 K (Hartree): -403.075151
Internal energy at 298.15 K (Hartree): -403.066638
Enthalpy at 298.15 K (Hartree): -403.065693
Free energy at 298.15 K (Hartree): -403.108266
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1880.2077267361
Atomization energy at 298.15 K (kcal/mol): -1892.6411900621
Atomization enthalpy at 298.15 K (kcal/mol): -1903.902466576
Atomization free energy at 298.15 K (kcal/mol): -1744.739201289