Molecule SMILES: CC1(CO)CCC2CN12
Rotational constants A, B, C (GHz): 2.74062, 1.38566, 1.20614
Dipole moment mu (Debye): 0.9649
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1144.1881
Zero-point vibrational energy (Hartree): 0.194921
Internal energy at 0 K (Hartree): -404.333302
Internal energy at 298.15 K (Hartree): -404.324364
Enthalpy at 298.15 K (Hartree): -404.323419
Free energy at 298.15 K (Hartree): -404.366281
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -2041.8571826811
Atomization energy at 298.15 K (kcal/mol): -2055.80106017
Atomization enthalpy at 298.15 K (kcal/mol): -2068.248328694
Atomization free energy at 298.15 K (kcal/mol): -1892.932354238