Molecule SMILES: CCCOCCC#N
Rotational constants A, B, C (GHz): 12.9063, 0.58889, 0.57324
Dipole moment mu (Debye): 4.0338
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1901.7919
Zero-point vibrational energy (Hartree): 0.163833
Internal energy at 0 K (Hartree): -365.077773
Internal energy at 298.15 K (Hartree): -365.068003
Enthalpy at 298.15 K (Hartree): -365.067059
Free energy at 298.15 K (Hartree): -365.113531
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1785.701106282
Atomization energy at 298.15 K (kcal/mol): -1796.456610542
Atomization enthalpy at 298.15 K (kcal/mol): -1807.126146069
Atomization free energy at 298.15 K (kcal/mol): -1661.018205527