Molecule SMILES: NC12CC1CCOC2=O
Rotational constants A, B, C (GHz): 2.25767, 1.91779, 1.26679
Dipole moment mu (Debye): 4.0835
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1022.3606
Zero-point vibrational energy (Hartree): 0.14929
Internal energy at 0 K (Hartree): -439.104233
Internal energy at 298.15 K (Hartree): -439.096147
Enthalpy at 298.15 K (Hartree): -439.095202
Free energy at 298.15 K (Hartree): -439.136825
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1762.1237106251
Atomization energy at 298.15 K (kcal/mol): -1773.047387297
Atomization enthalpy at 298.15 K (kcal/mol): -1783.122671801
Atomization free energy at 298.15 K (kcal/mol): -1639.441936071