Molecule SMILES: CCOCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.70944, 0.92277, 0.77688
Dipole moment mu (Debye): 4.5387
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1551.9136
Zero-point vibrational energy (Hartree): 0.169354
Internal energy at 0 K (Hartree): -403.146128
Internal energy at 298.15 K (Hartree): -403.136143
Enthalpy at 298.15 K (Hartree): -403.135198
Free energy at 298.15 K (Hartree): -403.18212
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1924.746433029
Atomization energy at 298.15 K (kcal/mol): -1936.256203107
Atomization enthalpy at 298.15 K (kcal/mol): -1947.517479621
Atomization free energy at 298.15 K (kcal/mol): -1791.083250975