Molecule SMILES: OC12CN(C1)C(C2)C=O
Rotational constants A, B, C (GHz): 3.33456, 1.2907, 1.14249
Dipole moment mu (Debye): 1.2383
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1094.0971
Zero-point vibrational energy (Hartree): 0.147895
Internal energy at 0 K (Hartree): -439.052803
Internal energy at 298.15 K (Hartree): -439.044901
Enthalpy at 298.15 K (Hartree): -439.043957
Free energy at 298.15 K (Hartree): -439.085381
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1729.850922755
Atomization energy at 298.15 K (kcal/mol): -1740.890061083
Atomization enthalpy at 298.15 K (kcal/mol): -1750.965973096
Atomization free energy at 298.15 K (kcal/mol): -1607.160363075