Molecule SMILES: O=C1OCC2N3CC12C3
Rotational constants A, B, C (GHz): 3.07676, 1.73863, 1.34982
Dipole moment mu (Debye): 2.6712
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 936.9858
Zero-point vibrational energy (Hartree): 0.126907
Internal energy at 0 K (Hartree): -437.804588
Internal energy at 298.15 K (Hartree): -437.798158
Enthalpy at 298.15 K (Hartree): -437.797214
Free energy at 298.15 K (Hartree): -437.835358
Heat capacity at 298.15 K (cal/mol K): 26.018
Atomization energy at 0 K (kcal/mol): -1574.4363962341
Atomization energy at 298.15 K (kcal/mol): -1584.622122322
Atomization enthalpy at 298.15 K (kcal/mol): -1593.512042325
Atomization free energy at 298.15 K (kcal/mol): -1463.982262054