Molecule SMILES: C1COC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.62999, 1.96988, 1.32429
Dipole moment mu (Debye): 3.0627
Isotropic polarizability alpha (Bohr^3): 55.59
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 849.9871
Zero-point vibrational energy (Hartree): 0.097672
Internal energy at 0 K (Hartree): -435.823855
Internal energy at 298.15 K (Hartree): -435.817333
Enthalpy at 298.15 K (Hartree): -435.816389
Free energy at 298.15 K (Hartree): -435.854875
Heat capacity at 298.15 K (cal/mol K): 23.948
Atomization energy at 0 K (kcal/mol): -1354.0414302361
Atomization energy at 298.15 K (kcal/mol): -1361.5025122461
Atomization enthalpy at 298.15 K (kcal/mol): -1368.6140717431
Atomization free energy at 298.15 K (kcal/mol): -1265.986229811