Molecule SMILES: OC12C(C=O)C1N1CC21
Rotational constants A, B, C (GHz): 2.49062, 1.51067, 1.13897
Dipole moment mu (Debye): 2.5751
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1070.6098
Zero-point vibrational energy (Hartree): 0.122436
Internal energy at 0 K (Hartree): -437.781406
Internal energy at 298.15 K (Hartree): -437.773485
Enthalpy at 298.15 K (Hartree): -437.77254
Free energy at 298.15 K (Hartree): -437.814122
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1559.8894825961
Atomization energy at 298.15 K (kcal/mol): -1569.139592765
Atomization enthalpy at 298.15 K (kcal/mol): -1578.028885259
Atomization free energy at 298.15 K (kcal/mol): -1450.65648093