Molecule SMILES: CC12CN1CCOC2=O
Rotational constants A, B, C (GHz): 2.18464, 1.98012, 1.31456
Dipole moment mu (Debye): 3.2498
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1011.8603
Zero-point vibrational energy (Hartree): 0.148296
Internal energy at 0 K (Hartree): -439.097197
Internal energy at 298.15 K (Hartree): -439.089137
Enthalpy at 298.15 K (Hartree): -439.088193
Free energy at 298.15 K (Hartree): -439.129815
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1757.708557301
Atomization energy at 298.15 K (kcal/mol): -1768.648549207
Atomization enthalpy at 298.15 K (kcal/mol): -1778.72446122
Atomization free energy at 298.15 K (kcal/mol): -1635.043097981