Molecule SMILES: O=C1OC2C3CCN1C23
Rotational constants A, B, C (GHz): 2.88853, 2.08219, 1.59217
Dipole moment mu (Debye): 4.629
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 852.9755
Zero-point vibrational energy (Hartree): 0.127949
Internal energy at 0 K (Hartree): -437.907414
Internal energy at 298.15 K (Hartree): -437.901255
Enthalpy at 298.15 K (Hartree): -437.900311
Free energy at 298.15 K (Hartree): -437.93791
Heat capacity at 298.15 K (cal/mol K): 25.136
Atomization energy at 0 K (kcal/mol): -1638.9606366681
Atomization energy at 298.15 K (kcal/mol): -1649.316417695
Atomization enthalpy at 298.15 K (kcal/mol): -1658.206337698
Atomization free energy at 298.15 K (kcal/mol): -1528.334565022