Molecule SMILES: O=CC1C2COC(=O)N12
Rotational constants A, B, C (GHz): 2.41258, 1.87596, 1.63473
Dipole moment mu (Debye): 5.9389
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 877.1674
Zero-point vibrational energy (Hartree): 0.101088
Internal energy at 0 K (Hartree): -473.836048
Internal energy at 298.15 K (Hartree): -473.828796
Enthalpy at 298.15 K (Hartree): -473.827851
Free energy at 298.15 K (Hartree): -473.868088
Heat capacity at 298.15 K (cal/mol K): 26.352
Atomization energy at 0 K (kcal/mol): -1457.8445965251
Atomization energy at 298.15 K (kcal/mol): -1465.736777218
Atomization enthalpy at 298.15 K (kcal/mol): -1473.440077702
Atomization free energy at 298.15 K (kcal/mol): -1361.302336875