Molecule SMILES: CCC12CN1CC2(C)O
Rotational constants A, B, C (GHz): 2.17349, 1.5876, 1.27062
Dipole moment mu (Debye): 2.5411
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1145.6897
Zero-point vibrational energy (Hartree): 0.19248
Internal energy at 0 K (Hartree): -404.309305
Internal energy at 298.15 K (Hartree): -404.299595
Enthalpy at 298.15 K (Hartree): -404.298651
Free energy at 298.15 K (Hartree): -404.343273
Heat capacity at 298.15 K (cal/mol K): 37.337
Atomization energy at 0 K (kcal/mol): -2026.798849208
Atomization energy at 298.15 K (kcal/mol): -2040.2582897491
Atomization enthalpy at 298.15 K (kcal/mol): -2052.706185782
Atomization free energy at 298.15 K (kcal/mol): -1878.494627166