Molecule SMILES: COC(C)CCCC#N
Rotational constants A, B, C (GHz): 3.4568, 0.61692, 0.54291
Dipole moment mu (Debye): 4.8165
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 2028.6357
Zero-point vibrational energy (Hartree): 0.191897
Internal energy at 0 K (Hartree): -404.365991
Internal energy at 298.15 K (Hartree): -404.354913
Enthalpy at 298.15 K (Hartree): -404.353969
Free energy at 298.15 K (Hartree): -404.403512
Heat capacity at 298.15 K (cal/mol K): 38.373
Atomization energy at 0 K (kcal/mol): -2062.3698243821
Atomization energy at 298.15 K (kcal/mol): -2074.9708326111
Atomization enthalpy at 298.15 K (kcal/mol): -2087.418728644
Atomization free energy at 298.15 K (kcal/mol): -1916.2951418171