Molecule SMILES: CCCC(C)OCC#N
Rotational constants A, B, C (GHz): 1.96718, 0.97374, 0.73609
Dipole moment mu (Debye): 3.2232
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1639.9356
Zero-point vibrational energy (Hartree): 0.191623
Internal energy at 0 K (Hartree): -404.363371
Internal energy at 298.15 K (Hartree): -404.352373
Enthalpy at 298.15 K (Hartree): -404.351429
Free energy at 298.15 K (Hartree): -404.400926
Heat capacity at 298.15 K (cal/mol K): 38.514
Atomization energy at 0 K (kcal/mol): -2060.725750802
Atomization energy at 298.15 K (kcal/mol): -2073.3769597511
Atomization enthalpy at 298.15 K (kcal/mol): -2085.824855784
Atomization free energy at 298.15 K (kcal/mol): -1914.6724035431