Molecule SMILES: OCCC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.87047, 1.10432, 0.93797
Dipole moment mu (Debye): 3.4228
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1278.1354
Zero-point vibrational energy (Hartree): 0.146983
Internal energy at 0 K (Hartree): -439.05657
Internal energy at 298.15 K (Hartree): -439.04784
Enthalpy at 298.15 K (Hartree): -439.046895
Free energy at 298.15 K (Hartree): -439.090809
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1732.2147491581
Atomization energy at 298.15 K (kcal/mol): -1742.7343100341
Atomization enthalpy at 298.15 K (kcal/mol): -1752.809594538
Atomization free energy at 298.15 K (kcal/mol): -1610.566481927