Molecule SMILES: CNC1C(CO)OC1=O
Rotational constants A, B, C (GHz): 2.53724, 1.19745, 0.89558
Dipole moment mu (Debye): 3.4562
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1304.7553
Zero-point vibrational energy (Hartree): 0.147069
Internal energy at 0 K (Hartree): -476.223854
Internal energy at 298.15 K (Hartree): -476.214516
Enthalpy at 298.15 K (Hartree): -476.213572
Free energy at 298.15 K (Hartree): -476.258582
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1700.5111119511
Atomization energy at 298.15 K (kcal/mol): -1710.648519846
Atomization enthalpy at 298.15 K (kcal/mol): -1720.7244318591
Atomization free energy at 298.15 K (kcal/mol): -1578.913672949