Molecule SMILES: OC1C(=O)C2N3CC12C3
Rotational constants A, B, C (GHz): 2.94463, 1.58767, 1.27456
Dipole moment mu (Debye): 2.2444
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 987.8473
Zero-point vibrational energy (Hartree): 0.12352
Internal energy at 0 K (Hartree): -437.733683
Internal energy at 298.15 K (Hartree): -437.726179
Enthalpy at 298.15 K (Hartree): -437.725234
Free energy at 298.15 K (Hartree): -437.765713
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1529.942870589
Atomization energy at 298.15 K (kcal/mol): -1539.454652011
Atomization enthalpy at 298.15 K (kcal/mol): -1548.343944505
Atomization free energy at 298.15 K (kcal/mol): -1420.279397749