Molecule SMILES: OC1(CC=O)CC2NC12
Rotational constants A, B, C (GHz): 3.66843, 1.09496, 0.99901
Dipole moment mu (Debye): 3.776
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1207.9009
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -439.04526
Internal energy at 298.15 K (Hartree): -439.036703
Enthalpy at 298.15 K (Hartree): -439.035759
Free energy at 298.15 K (Hartree): -439.079512
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1725.1176223681
Atomization energy at 298.15 K (kcal/mol): -1735.745742301
Atomization enthalpy at 298.15 K (kcal/mol): -1745.821654314
Atomization free energy at 298.15 K (kcal/mol): -1603.4775127541