Molecule SMILES: OCC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.37278, 1.17628, 0.90578
Dipole moment mu (Debye): 2.4931
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1271.1896
Zero-point vibrational energy (Hartree): 0.122515
Internal energy at 0 K (Hartree): -437.887468
Internal energy at 298.15 K (Hartree): -437.878211
Enthalpy at 298.15 K (Hartree): -437.877267
Free energy at 298.15 K (Hartree): -437.921864
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1626.4443421541
Atomization energy at 298.15 K (kcal/mol): -1634.8561002991
Atomization enthalpy at 298.15 K (kcal/mol): -1643.746020302
Atomization free energy at 298.15 K (kcal/mol): -1518.2655556081