Molecule SMILES: OC12CC(O)(C1)C21CN1
Rotational constants A, B, C (GHz): 2.15115, 1.8867, 1.31281
Dipole moment mu (Debye): 1.658
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1015.0251
Zero-point vibrational energy (Hartree): 0.147004
Internal energy at 0 K (Hartree): -438.998069
Internal energy at 298.15 K (Hartree): -438.989779
Enthalpy at 298.15 K (Hartree): -438.988835
Free energy at 298.15 K (Hartree): -439.030278
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1695.5048451491
Atomization energy at 298.15 K (kcal/mol): -1706.300509985
Atomization enthalpy at 298.15 K (kcal/mol): -1716.376421998
Atomization free energy at 298.15 K (kcal/mol): -1572.582734648