Molecule SMILES: C1COCC(CO1)C#N
Rotational constants A, B, C (GHz): 2.45605, 1.47432, 1.21603
Dipole moment mu (Debye): 5.3751
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1086.3112
Zero-point vibrational energy (Hartree): 0.14926
Internal energy at 0 K (Hartree): -439.083101
Internal energy at 298.15 K (Hartree): -439.074929
Enthalpy at 298.15 K (Hartree): -439.073984
Free energy at 298.15 K (Hartree): -439.116195
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1748.863190437
Atomization energy at 298.15 K (kcal/mol): -1759.732901335
Atomization enthalpy at 298.15 K (kcal/mol): -1769.808185839
Atomization free energy at 298.15 K (kcal/mol): -1626.496425401