Molecule SMILES: OC1CC1(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.996, 1.199, 1.0016
Dipole moment mu (Debye): 4.96
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1151.7473
Zero-point vibrational energy (Hartree): 0.098079
Internal energy at 0 K (Hartree): -473.81431
Internal energy at 298.15 K (Hartree): -473.805487
Enthalpy at 298.15 K (Hartree): -473.804542
Free energy at 298.15 K (Hartree): -473.848127
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1444.2038058831
Atomization energy at 298.15 K (kcal/mol): -1451.1101699371
Atomization enthalpy at 298.15 K (kcal/mol): -1458.8134704211
Atomization free energy at 298.15 K (kcal/mol): -1348.776629726