Molecule SMILES: OCC1NC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.84297, 0.8214, 0.77275
Dipole moment mu (Debye): 1.8017
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1456.1495
Zero-point vibrational energy (Hartree): 0.146167
Internal energy at 0 K (Hartree): -439.05669
Internal energy at 298.15 K (Hartree): -439.047871
Enthalpy at 298.15 K (Hartree): -439.046926
Free energy at 298.15 K (Hartree): -439.091128
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1732.290050238
Atomization energy at 298.15 K (kcal/mol): -1742.753762813
Atomization enthalpy at 298.15 K (kcal/mol): -1752.829047317
Atomization free energy at 298.15 K (kcal/mol): -1610.7666572981