Molecule SMILES: CC1OCC(O)C11CN1
Rotational constants A, B, C (GHz): 2.01574, 1.70277, 1.41376
Dipole moment mu (Debye): 2.2501
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1059.9109
Zero-point vibrational energy (Hartree): 0.171021
Internal energy at 0 K (Hartree): -440.25808
Internal energy at 298.15 K (Hartree): -440.249224
Enthalpy at 298.15 K (Hartree): -440.24828
Free energy at 298.15 K (Hartree): -440.291474
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -1858.3214678341
Atomization energy at 298.15 K (kcal/mol): -1870.539068064
Atomization enthalpy at 298.15 K (kcal/mol): -1881.800972087
Atomization free energy at 298.15 K (kcal/mol): -1722.7719937261