Molecule SMILES: OC1(CCOC1=O)C#N
Rotational constants A, B, C (GHz): 2.12363, 1.68396, 1.43939
Dipole moment mu (Debye): 4.1089
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 967.2609
Zero-point vibrational energy (Hartree): 0.101047
Internal energy at 0 K (Hartree): -473.868528
Internal energy at 298.15 K (Hartree): -473.860599
Enthalpy at 298.15 K (Hartree): -473.859655
Free energy at 298.15 K (Hartree): -473.901156
Heat capacity at 298.15 K (cal/mol K): 28.926
Atomization energy at 0 K (kcal/mol): -1478.2260888451
Atomization energy at 298.15 K (kcal/mol): -1485.693445945
Atomization enthalpy at 298.15 K (kcal/mol): -1493.397373938
Atomization free energy at 298.15 K (kcal/mol): -1382.0528044871