Molecule SMILES: CC1(COC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.14182, 1.56707, 1.11463
Dipole moment mu (Debye): 3.5623
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1125.9739
Zero-point vibrational energy (Hartree): 0.145921
Internal energy at 0 K (Hartree): -439.066076
Internal energy at 298.15 K (Hartree): -439.056613
Enthalpy at 298.15 K (Hartree): -439.055669
Free energy at 298.15 K (Hartree): -439.101052
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1738.1798497121
Atomization energy at 298.15 K (kcal/mol): -1748.2394464911
Atomization enthalpy at 298.15 K (kcal/mol): -1758.315358504
Atomization free energy at 298.15 K (kcal/mol): -1616.994056614