Molecule SMILES: CCC1OC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.29191, 1.20015, 0.933
Dipole moment mu (Debye): 3.4829
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1236.3776
Zero-point vibrational energy (Hartree): 0.124228
Internal energy at 0 K (Hartree): -475.078833
Internal energy at 298.15 K (Hartree): -475.070526
Enthalpy at 298.15 K (Hartree): -475.069582
Free energy at 298.15 K (Hartree): -475.112462
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1609.851749176
Atomization energy at 298.15 K (kcal/mol): -1618.8590133621
Atomization enthalpy at 298.15 K (kcal/mol): -1627.748933365
Atomization free energy at 298.15 K (kcal/mol): -1500.935639555