Molecule SMILES: CCOC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 5.79575, 0.83023, 0.73619
Dipole moment mu (Debye): 3.4867
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1509.6638
Zero-point vibrational energy (Hartree): 0.136214
Internal energy at 0 K (Hartree): -455.206455
Internal energy at 298.15 K (Hartree): -455.197739
Enthalpy at 298.15 K (Hartree): -455.196795
Free energy at 298.15 K (Hartree): -455.240653
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1677.6647642791
Atomization energy at 298.15 K (kcal/mol): -1687.3039300281
Atomization enthalpy at 298.15 K (kcal/mol): -1696.7868460361
Atomization free energy at 298.15 K (kcal/mol): -1562.368143146