Molecule SMILES: OC1C2CN(C2)C1C=O
Rotational constants A, B, C (GHz): 2.99265, 1.57766, 1.27721
Dipole moment mu (Debye): 2.2332
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1006.6078
Zero-point vibrational energy (Hartree): 0.148975
Internal energy at 0 K (Hartree): -439.049875
Internal energy at 298.15 K (Hartree): -439.042472
Enthalpy at 298.15 K (Hartree): -439.041528
Free energy at 298.15 K (Hartree): -439.081659
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1728.013576403
Atomization energy at 298.15 K (kcal/mol): -1739.365841722
Atomization enthalpy at 298.15 K (kcal/mol): -1749.441753735
Atomization free energy at 298.15 K (kcal/mol): -1604.824774577