Molecule SMILES: CCCC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.16092, 1.16902, 0.88443
Dipole moment mu (Debye): 3.0064
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1391.2998
Zero-point vibrational energy (Hartree): 0.170217
Internal energy at 0 K (Hartree): -403.146304
Internal energy at 298.15 K (Hartree): -403.136656
Enthalpy at 298.15 K (Hartree): -403.135712
Free energy at 298.15 K (Hartree): -403.181489
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1924.8568746131
Atomization energy at 298.15 K (kcal/mol): -1936.5781152241
Atomization enthalpy at 298.15 K (kcal/mol): -1947.840019247
Atomization free energy at 298.15 K (kcal/mol): -1790.6872927961