Molecule SMILES: CC12CN1CC(C)(O)C2
Rotational constants A, B, C (GHz): 2.93657, 1.30938, 1.20531
Dipole moment mu (Debye): 1.5148
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1172.2668
Zero-point vibrational energy (Hartree): 0.193689
Internal energy at 0 K (Hartree): -404.343706
Internal energy at 298.15 K (Hartree): -404.334638
Enthalpy at 298.15 K (Hartree): -404.333694
Free energy at 298.15 K (Hartree): -404.376474
Heat capacity at 298.15 K (cal/mol K): 36.417
Atomization energy at 0 K (kcal/mol): -2048.385786317
Atomization energy at 298.15 K (kcal/mol): -2062.248087636
Atomization enthalpy at 298.15 K (kcal/mol): -2074.695983669
Atomization free energy at 298.15 K (kcal/mol): -1899.328553475