Molecule SMILES: O=CC1=CNCC2OC12
Rotational constants A, B, C (GHz): 3.23424, 1.36068, 1.0343
Dipole moment mu (Debye): 6.5131
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1116.6892
Zero-point vibrational energy (Hartree): 0.125864
Internal energy at 0 K (Hartree): -437.894719
Internal energy at 298.15 K (Hartree): -437.887109
Enthalpy at 298.15 K (Hartree): -437.886165
Free energy at 298.15 K (Hartree): -437.927
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1630.9944099131
Atomization energy at 298.15 K (kcal/mol): -1640.439675381
Atomization enthalpy at 298.15 K (kcal/mol): -1649.329595384
Atomization free energy at 298.15 K (kcal/mol): -1521.4884418321