Molecule SMILES: OC1C2CC1OC(=O)N2
Rotational constants A, B, C (GHz): 3.85122, 1.31866, 1.23424
Dipole moment mu (Debye): 4.2562
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1016.0643
Zero-point vibrational energy (Hartree): 0.125672
Internal energy at 0 K (Hartree): -475.042764
Internal energy at 298.15 K (Hartree): -475.035256
Enthalpy at 298.15 K (Hartree): -475.034311
Free energy at 298.15 K (Hartree): -475.074935
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1587.2181270551
Atomization energy at 298.15 K (kcal/mol): -1596.726770932
Atomization enthalpy at 298.15 K (kcal/mol): -1605.616063426
Atomization free energy at 298.15 K (kcal/mol): -1477.387109312