Molecule SMILES: OC12CC3C1OC(=N)C23
Rotational constants A, B, C (GHz): 3.08919, 1.62014, 1.44721
Dipole moment mu (Debye): 4.1049
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 939.7768
Zero-point vibrational energy (Hartree): 0.125755
Internal energy at 0 K (Hartree): -437.853058
Internal energy at 298.15 K (Hartree): -437.846201
Enthalpy at 298.15 K (Hartree): -437.845257
Free energy at 298.15 K (Hartree): -437.884082
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1604.851757464
Atomization energy at 298.15 K (kcal/mol): -1614.7695372091
Atomization enthalpy at 298.15 K (kcal/mol): -1623.659457212
Atomization free energy at 298.15 K (kcal/mol): -1494.55701057