Molecule SMILES: COC1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.67247, 1.87491, 1.35751
Dipole moment mu (Debye): 3.4769
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 929.3215
Zero-point vibrational energy (Hartree): 0.116741
Internal energy at 0 K (Hartree): -399.774919
Internal energy at 298.15 K (Hartree): -399.766517
Enthalpy at 298.15 K (Hartree): -399.765573
Free energy at 298.15 K (Hartree): -399.807673
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1459.6668826611
Atomization energy at 298.15 K (kcal/mol): -1467.7259807481
Atomization enthalpy at 298.15 K (kcal/mol): -1476.023532255
Atomization free energy at 298.15 K (kcal/mol): -1359.5848447421