Molecule SMILES: OCC(O)CCCC#N
Rotational constants A, B, C (GHz): 3.80622, 0.57359, 0.52023
Dipole moment mu (Debye): 4.3468
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 2040.7423
Zero-point vibrational energy (Hartree): 0.169086
Internal energy at 0 K (Hartree): -440.295608
Internal energy at 298.15 K (Hartree): -440.284911
Enthalpy at 298.15 K (Hartree): -440.283967
Free energy at 298.15 K (Hartree): -440.332535
Heat capacity at 298.15 K (cal/mol K): 37.395
Atomization energy at 0 K (kcal/mol): -1881.8706255861
Atomization energy at 298.15 K (kcal/mol): -1892.9329817471
Atomization enthalpy at 298.15 K (kcal/mol): -1904.19488577
Atomization free energy at 298.15 K (kcal/mol): -1748.5381407751