Molecule SMILES: CC1C2COC3CN2C13
Rotational constants A, B, C (GHz): 2.77771, 1.86342, 1.66209
Dipole moment mu (Debye): 0.404
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 929.6402
Zero-point vibrational energy (Hartree): 0.174037
Internal energy at 0 K (Hartree): -403.096612
Internal energy at 298.15 K (Hartree): -403.089671
Enthalpy at 298.15 K (Hartree): -403.088727
Free energy at 298.15 K (Hartree): -403.127448
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1893.6746973851
Atomization energy at 298.15 K (kcal/mol): -1907.094604859
Atomization enthalpy at 298.15 K (kcal/mol): -1918.356508882
Atomization free energy at 298.15 K (kcal/mol): -1756.776078927