Molecule SMILES: COC(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.44603, 2.00059, 1.47674
Dipole moment mu (Debye): 1.9931
Isotropic polarizability alpha (Bohr^3): 47.89
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 774.4123
Zero-point vibrational energy (Hartree): 0.089078
Internal energy at 0 K (Hartree): -397.709232
Internal energy at 298.15 K (Hartree): -397.701624
Enthalpy at 298.15 K (Hartree): -397.70068
Free energy at 298.15 K (Hartree): -397.741402
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1185.9625170771
Atomization energy at 298.15 K (kcal/mol): -1191.85294406
Atomization enthalpy at 298.15 K (kcal/mol): -1198.372135061
Atomization free energy at 298.15 K (kcal/mol): -1107.756070407