Molecule SMILES: OC(C=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.58545, 1.07414, 0.92414
Dipole moment mu (Debye): 3.6618
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1259.9904
Zero-point vibrational energy (Hartree): 0.147006
Internal energy at 0 K (Hartree): -439.039122
Internal energy at 298.15 K (Hartree): -439.030697
Enthalpy at 298.15 K (Hartree): -439.029753
Free energy at 298.15 K (Hartree): -439.072775
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1721.2659721261
Atomization energy at 298.15 K (kcal/mol): -1731.976923247
Atomization enthalpy at 298.15 K (kcal/mol): -1742.05283526
Atomization free energy at 298.15 K (kcal/mol): -1599.249984621