Molecule SMILES: O=CC12CC3OC3C1N2
Rotational constants A, B, C (GHz): 3.78962, 1.35786, 1.16416
Dipole moment mu (Debye): 2.4012
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1030.8831
Zero-point vibrational energy (Hartree): 0.125179
Internal energy at 0 K (Hartree): -437.859033
Internal energy at 298.15 K (Hartree): -437.851976
Enthalpy at 298.15 K (Hartree): -437.851032
Free energy at 298.15 K (Hartree): -437.890566
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1608.6011237391
Atomization energy at 298.15 K (kcal/mol): -1618.3934016841
Atomization enthalpy at 298.15 K (kcal/mol): -1627.283321687
Atomization free energy at 298.15 K (kcal/mol): -1498.625778926