Molecule SMILES: CCC12NC1CCC2O
Rotational constants A, B, C (GHz): 2.52116, 1.47685, 1.11794
Dipole moment mu (Debye): 2.1231
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1185.8387
Zero-point vibrational energy (Hartree): 0.195515
Internal energy at 0 K (Hartree): -404.346292
Internal energy at 298.15 K (Hartree): -404.337263
Enthalpy at 298.15 K (Hartree): -404.336319
Free energy at 298.15 K (Hartree): -404.379853
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -2050.008524591
Atomization energy at 298.15 K (kcal/mol): -2063.8952987611
Atomization enthalpy at 298.15 K (kcal/mol): -2076.343194794
Atomization free energy at 298.15 K (kcal/mol): -1901.4489063861