Molecule SMILES: OCC1=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.20493, 1.24137, 0.95267
Dipole moment mu (Debye): 6.1379
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1190.4761
Zero-point vibrational energy (Hartree): 0.124381
Internal energy at 0 K (Hartree): -437.886104
Internal energy at 298.15 K (Hartree): -437.878107
Enthalpy at 298.15 K (Hartree): -437.877163
Free energy at 298.15 K (Hartree): -437.919028
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -1625.5884198781
Atomization energy at 298.15 K (kcal/mol): -1634.790839363
Atomization enthalpy at 298.15 K (kcal/mol): -1643.680759366
Atomization free energy at 298.15 K (kcal/mol): -1516.4859400841