Molecule SMILES: CC1OC(=O)C2NCC12
Rotational constants A, B, C (GHz): 2.36175, 1.8319, 1.23307
Dipole moment mu (Debye): 4.9456
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1035.3459
Zero-point vibrational energy (Hartree): 0.149805
Internal energy at 0 K (Hartree): -439.103699
Internal energy at 298.15 K (Hartree): -439.096006
Enthalpy at 298.15 K (Hartree): -439.095062
Free energy at 298.15 K (Hartree): -439.136283
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1761.7886208191
Atomization energy at 298.15 K (kcal/mol): -1772.958908528
Atomization enthalpy at 298.15 K (kcal/mol): -1783.034820541
Atomization free energy at 298.15 K (kcal/mol): -1639.101826193