Molecule SMILES: OC1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.26124, 2.17387, 1.65029
Dipole moment mu (Debye): 3.9472
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 794.8318
Zero-point vibrational energy (Hartree): 0.119644
Internal energy at 0 K (Hartree): -399.798339
Internal energy at 298.15 K (Hartree): -399.791479
Enthalpy at 298.15 K (Hartree): -399.790535
Free energy at 298.15 K (Hartree): -399.829602
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1474.3631434411
Atomization energy at 298.15 K (kcal/mol): -1483.389860406
Atomization enthalpy at 298.15 K (kcal/mol): -1491.687411913
Atomization free energy at 298.15 K (kcal/mol): -1373.3454896031