Molecule SMILES: OC(C=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.73073, 1.0675, 0.97283
Dipole moment mu (Debye): 2.3211
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1238.1474
Zero-point vibrational energy (Hartree): 0.147599
Internal energy at 0 K (Hartree): -438.999891
Internal energy at 298.15 K (Hartree): -438.991865
Enthalpy at 298.15 K (Hartree): -438.990921
Free energy at 298.15 K (Hartree): -439.033297
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1696.6481665471
Atomization energy at 298.15 K (kcal/mol): -1707.6094937591
Atomization enthalpy at 298.15 K (kcal/mol): -1717.685405772
Atomization free energy at 298.15 K (kcal/mol): -1574.477184319