Molecule SMILES: CC1NC(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.55311, 1.56136, 1.15135
Dipole moment mu (Debye): 4.8596
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1097.9276
Zero-point vibrational energy (Hartree): 0.148214
Internal energy at 0 K (Hartree): -439.128779
Internal energy at 298.15 K (Hartree): -439.120633
Enthalpy at 298.15 K (Hartree): -439.119689
Free energy at 298.15 K (Hartree): -439.16147
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1777.526546539
Atomization energy at 298.15 K (kcal/mol): -1788.412572671
Atomization enthalpy at 298.15 K (kcal/mol): -1798.488484684
Atomization free energy at 298.15 K (kcal/mol): -1654.906895376