Molecule SMILES: CCC12CN1CC(O)C2
Rotational constants A, B, C (GHz): 3.06318, 1.17944, 1.05666
Dipole moment mu (Debye): 1.3375
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1260.6473
Zero-point vibrational energy (Hartree): 0.194856
Internal energy at 0 K (Hartree): -404.337922
Internal energy at 298.15 K (Hartree): -404.328936
Enthalpy at 298.15 K (Hartree): -404.327992
Free energy at 298.15 K (Hartree): -404.371317
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -2044.756274261
Atomization energy at 298.15 K (kcal/mol): -2058.6700313181
Atomization enthalpy at 298.15 K (kcal/mol): -2071.117927351
Atomization free energy at 298.15 K (kcal/mol): -1896.092489562