Molecule SMILES: NC(=O)N1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.59309, 1.23266, 1.13152
Dipole moment mu (Debye): 3.1329
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1051.4383
Zero-point vibrational energy (Hartree): 0.112434
Internal energy at 0 K (Hartree): -453.857411
Internal energy at 298.15 K (Hartree): -453.85023
Enthalpy at 298.15 K (Hartree): -453.849286
Free energy at 298.15 K (Hartree): -453.889445
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1458.979132797
Atomization energy at 298.15 K (kcal/mol): -1467.8044193731
Atomization enthalpy at 298.15 K (kcal/mol): -1476.101343371
Atomization free energy at 298.15 K (kcal/mol): -1355.69554396