Molecule SMILES: COC(=O)CCCC#N
Rotational constants A, B, C (GHz): 7.07884, 0.54317, 0.51081
Dipole moment mu (Debye): 5.3904
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 2052.7602
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -439.139984
Internal energy at 298.15 K (Hartree): -439.129668
Enthalpy at 298.15 K (Hartree): -439.128724
Free energy at 298.15 K (Hartree): -439.177505
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1784.5577848841
Atomization energy at 298.15 K (kcal/mol): -1794.082116486
Atomization enthalpy at 298.15 K (kcal/mol): -1804.158028499
Atomization free energy at 298.15 K (kcal/mol): -1664.969002191