Molecule SMILES: OCC12CNC1C(=O)O2
Rotational constants A, B, C (GHz): 2.74224, 1.44064, 1.0983
Dipole moment mu (Debye): 3.8375
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1087.916
Zero-point vibrational energy (Hartree): 0.124424
Internal energy at 0 K (Hartree): -475.002842
Internal energy at 298.15 K (Hartree): -474.994829
Enthalpy at 298.15 K (Hartree): -474.993885
Free energy at 298.15 K (Hartree): -475.035832
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1562.1667127571
Atomization energy at 298.15 K (kcal/mol): -1571.358464589
Atomization enthalpy at 298.15 K (kcal/mol): -1580.248384592
Atomization free energy at 298.15 K (kcal/mol): -1452.8496248851