Molecule SMILES: CN1C(=O)C2OCC12C
Rotational constants A, B, C (GHz): 2.18742, 1.78059, 1.28306
Dipole moment mu (Debye): 4.74
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1052.0823
Zero-point vibrational energy (Hartree): 0.146682
Internal energy at 0 K (Hartree): -439.08099
Internal energy at 298.15 K (Hartree): -439.072218
Enthalpy at 298.15 K (Hartree): -439.071274
Free energy at 298.15 K (Hartree): -439.114362
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1747.538518938
Atomization energy at 298.15 K (kcal/mol): -1758.031724436
Atomization enthalpy at 298.15 K (kcal/mol): -1768.107636449
Atomization free energy at 298.15 K (kcal/mol): -1625.346201404