Molecule SMILES: O=C1CC2COC(=O)N12
Rotational constants A, B, C (GHz): 2.61022, 1.88509, 1.19555
Dipole moment mu (Debye): 6.2504
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 967.1713
Zero-point vibrational energy (Hartree): 0.10249
Internal energy at 0 K (Hartree): -473.876559
Internal energy at 298.15 K (Hartree): -473.869625
Enthalpy at 298.15 K (Hartree): -473.868681
Free energy at 298.15 K (Hartree): -473.908487
Heat capacity at 298.15 K (cal/mol K): 25.611
Atomization energy at 0 K (kcal/mol): -1483.2656136241
Atomization energy at 298.15 K (kcal/mol): -1491.357342179
Atomization enthalpy at 298.15 K (kcal/mol): -1499.061270172
Atomization free energy at 298.15 K (kcal/mol): -1386.653072966