Molecule SMILES: COC(=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.41193, 1.44417, 0.97727
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1191.9018
Zero-point vibrational energy (Hartree): 0.123112
Internal energy at 0 K (Hartree): -437.921122
Internal energy at 298.15 K (Hartree): -437.912017
Enthalpy at 298.15 K (Hartree): -437.911073
Free energy at 298.15 K (Hartree): -437.95566
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1647.5625300401
Atomization energy at 298.15 K (kcal/mol): -1656.069669553
Atomization enthalpy at 298.15 K (kcal/mol): -1664.959589556
Atomization free energy at 298.15 K (kcal/mol): -1539.472849772