Molecule SMILES: COC(CC=O)C#N
Rotational constants A, B, C (GHz): 3.19059, 1.23929, 0.93019
Dipole moment mu (Debye): 2.821
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1181.2115
Zero-point vibrational energy (Hartree): 0.115779
Internal energy at 0 K (Hartree): -399.802765
Internal energy at 298.15 K (Hartree): -399.793704
Enthalpy at 298.15 K (Hartree): -399.79276
Free energy at 298.15 K (Hartree): -399.837691
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1477.1404982751
Atomization energy at 298.15 K (kcal/mol): -1484.786067931
Atomization enthalpy at 298.15 K (kcal/mol): -1493.083619438
Atomization free energy at 298.15 K (kcal/mol): -1378.421409904