Molecule SMILES: CCCC(COC)C#N
Rotational constants A, B, C (GHz): 2.92281, 0.74231, 0.61973
Dipole moment mu (Debye): 4.428
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1873.8351
Zero-point vibrational energy (Hartree): 0.192072
Internal energy at 0 K (Hartree): -404.361675
Internal energy at 298.15 K (Hartree): -404.350526
Enthalpy at 298.15 K (Hartree): -404.349582
Free energy at 298.15 K (Hartree): -404.399069
Heat capacity at 298.15 K (cal/mol K): 38.236
Atomization energy at 0 K (kcal/mol): -2059.6614955381
Atomization energy at 298.15 K (kcal/mol): -2072.2179506281
Atomization enthalpy at 298.15 K (kcal/mol): -2084.665846661
Atomization free energy at 298.15 K (kcal/mol): -1913.5071193301