Molecule SMILES: CCC(OC)C(C)C#N
Rotational constants A, B, C (GHz): 1.94001, 1.22483, 0.94018
Dipole moment mu (Debye): 4.8469
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1395.4808
Zero-point vibrational energy (Hartree): 0.191484
Internal energy at 0 K (Hartree): -404.362635
Internal energy at 298.15 K (Hartree): -404.35146
Enthalpy at 298.15 K (Hartree): -404.350516
Free energy at 298.15 K (Hartree): -404.399377
Heat capacity at 298.15 K (cal/mol K): 39.113
Atomization energy at 0 K (kcal/mol): -2060.2639041781
Atomization energy at 298.15 K (kcal/mol): -2072.804044034
Atomization enthalpy at 298.15 K (kcal/mol): -2085.251940067
Atomization free energy at 298.15 K (kcal/mol): -1913.700392102