Molecule SMILES: CC1(O)CCCC11CN1
Rotational constants A, B, C (GHz): 2.04983, 1.81624, 1.34685
Dipole moment mu (Debye): 2.7459
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1084.4995
Zero-point vibrational energy (Hartree): 0.19478
Internal energy at 0 K (Hartree): -404.342299
Internal energy at 298.15 K (Hartree): -404.333141
Enthalpy at 298.15 K (Hartree): -404.332197
Free energy at 298.15 K (Hartree): -404.375751
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -2047.5028811541
Atomization energy at 298.15 K (kcal/mol): -2061.3087066631
Atomization enthalpy at 298.15 K (kcal/mol): -2073.756602696
Atomization free energy at 298.15 K (kcal/mol): -1898.874864468