Molecule SMILES: CC1OC2C3C2N(C)C13
Rotational constants A, B, C (GHz): 2.48174, 1.95589, 1.49708
Dipole moment mu (Debye): 0.8123
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 973.6939
Zero-point vibrational energy (Hartree): 0.171872
Internal energy at 0 K (Hartree): -403.094034
Internal energy at 298.15 K (Hartree): -403.086359
Enthalpy at 298.15 K (Hartree): -403.085415
Free energy at 298.15 K (Hartree): -403.125622
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1892.0569791831
Atomization energy at 298.15 K (kcal/mol): -1905.016295051
Atomization enthalpy at 298.15 K (kcal/mol): -1916.278199074
Atomization free energy at 298.15 K (kcal/mol): -1755.6302474931