Molecule SMILES: CC1(CN1)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.32455, 1.50677, 1.31306
Dipole moment mu (Debye): 0.7055
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1123.9233
Zero-point vibrational energy (Hartree): 0.193513
Internal energy at 0 K (Hartree): -404.313813
Internal energy at 298.15 K (Hartree): -404.304488
Enthalpy at 298.15 K (Hartree): -404.303544
Free energy at 298.15 K (Hartree): -404.347355
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -2029.62765978
Atomization energy at 298.15 K (kcal/mol): -2043.328691286
Atomization enthalpy at 298.15 K (kcal/mol): -2055.776587319
Atomization free energy at 298.15 K (kcal/mol): -1881.056118904