Molecule SMILES: O=CC12NCC1OC2=O
Rotational constants A, B, C (GHz): 2.14922, 1.81984, 1.32791
Dipole moment mu (Debye): 4.2855
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 972.6734
Zero-point vibrational energy (Hartree): 0.100133
Internal energy at 0 K (Hartree): -473.807517
Internal energy at 298.15 K (Hartree): -473.799789
Enthalpy at 298.15 K (Hartree): -473.798845
Free energy at 298.15 K (Hartree): -473.840641
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1439.9411372461
Atomization energy at 298.15 K (kcal/mol): -1447.534623655
Atomization enthalpy at 298.15 K (kcal/mol): -1455.238551648
Atomization free energy at 298.15 K (kcal/mol): -1344.0790973521