Molecule SMILES: CC1(CO)CCC11CN1
Rotational constants A, B, C (GHz): 2.5103, 1.26767, 1.19153
Dipole moment mu (Debye): 1.2456
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1195.8842
Zero-point vibrational energy (Hartree): 0.193401
Internal energy at 0 K (Hartree): -404.307129
Internal energy at 298.15 K (Hartree): -404.297526
Enthalpy at 298.15 K (Hartree): -404.296582
Free energy at 298.15 K (Hartree): -404.341122
Heat capacity at 298.15 K (cal/mol K): 36.769
Atomization energy at 0 K (kcal/mol): -2025.433389624
Atomization energy at 298.15 K (kcal/mol): -2038.959973628
Atomization enthalpy at 298.15 K (kcal/mol): -2051.407869661
Atomization free energy at 298.15 K (kcal/mol): -1877.144855307