Molecule SMILES: CC12OC1C(=O)N1CC21
Rotational constants A, B, C (GHz): 2.941, 1.69251, 1.31027
Dipole moment mu (Debye): 4.1367
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 976.87
Zero-point vibrational energy (Hartree): 0.124141
Internal energy at 0 K (Hartree): -437.865855
Internal energy at 298.15 K (Hartree): -437.858464
Enthalpy at 298.15 K (Hartree): -437.85752
Free energy at 298.15 K (Hartree): -437.8975
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1612.8819901371
Atomization energy at 298.15 K (kcal/mol): -1622.464680076
Atomization enthalpy at 298.15 K (kcal/mol): -1631.354600079
Atomization free energy at 298.15 K (kcal/mol): -1502.976926332