Molecule SMILES: NC1C(=O)OC2CC12O
Rotational constants A, B, C (GHz): 2.63104, 1.64033, 1.23154
Dipole moment mu (Debye): 3.7959
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1008.3737
Zero-point vibrational energy (Hartree): 0.124385
Internal energy at 0 K (Hartree): -475.030738
Internal energy at 298.15 K (Hartree): -475.022705
Enthalpy at 298.15 K (Hartree): -475.021761
Free energy at 298.15 K (Hartree): -475.063121
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1579.671703821
Atomization energy at 298.15 K (kcal/mol): -1588.850905473
Atomization enthalpy at 298.15 K (kcal/mol): -1597.7408254761
Atomization free energy at 298.15 K (kcal/mol): -1469.973717986