Molecule SMILES: CC1(O)CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.81746, 1.48221, 1.21765
Dipole moment mu (Debye): 1.5146
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1061.7714
Zero-point vibrational energy (Hartree): 0.146815
Internal energy at 0 K (Hartree): -439.070712
Internal energy at 298.15 K (Hartree): -439.062429
Enthalpy at 298.15 K (Hartree): -439.061485
Free energy at 298.15 K (Hartree): -439.103419
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1741.0889814361
Atomization energy at 298.15 K (kcal/mol): -1751.8890388351
Atomization enthalpy at 298.15 K (kcal/mol): -1761.964950848
Atomization free energy at 298.15 K (kcal/mol): -1618.479370417