Molecule SMILES: COC1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.11365, 1.21464, 0.99708
Dipole moment mu (Debye): 2.9049
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1275.4414
Zero-point vibrational energy (Hartree): 0.145682
Internal energy at 0 K (Hartree): -439.065866
Internal energy at 298.15 K (Hartree): -439.05601
Enthalpy at 298.15 K (Hartree): -439.055066
Free energy at 298.15 K (Hartree): -439.101212
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -1738.0480728221
Atomization energy at 298.15 K (kcal/mol): -1747.8610585641
Atomization enthalpy at 298.15 K (kcal/mol): -1757.936970577
Atomization free energy at 298.15 K (kcal/mol): -1617.094458054