Molecule SMILES: COC1(CCC1O)C#N
Rotational constants A, B, C (GHz): 2.05247, 1.42368, 1.28341
Dipole moment mu (Debye): 4.0058
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1122.5506
Zero-point vibrational energy (Hartree): 0.146257
Internal energy at 0 K (Hartree): -439.073326
Internal energy at 298.15 K (Hartree): -439.064044
Enthalpy at 298.15 K (Hartree): -439.0631
Free energy at 298.15 K (Hartree): -439.107274
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1742.7292899621
Atomization energy at 298.15 K (kcal/mol): -1752.9024658701
Atomization enthalpy at 298.15 K (kcal/mol): -1762.978377883
Atomization free energy at 298.15 K (kcal/mol): -1620.898417612