Molecule SMILES: O=CC12NCC3OC1C23
Rotational constants A, B, C (GHz): 3.54755, 1.5452, 1.28167
Dipole moment mu (Debye): 3.0447
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 969.0204
Zero-point vibrational energy (Hartree): 0.124943
Internal energy at 0 K (Hartree): -437.836616
Internal energy at 298.15 K (Hartree): -437.82956
Enthalpy at 298.15 K (Hartree): -437.828616
Free energy at 298.15 K (Hartree): -437.868122
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1594.534254486
Atomization energy at 298.15 K (kcal/mol): -1604.32715994
Atomization enthalpy at 298.15 K (kcal/mol): -1613.217079943
Atomization free energy at 298.15 K (kcal/mol): -1484.54196693