Molecule SMILES: C1C(CO1)OC(=O)CN
Rotational constants A, B, C (GHz): 5.09657, 0.78101, 0.72854
Dipole moment mu (Debye): 1.087
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1552.0864
Zero-point vibrational energy (Hartree): 0.146783
Internal energy at 0 K (Hartree): -476.219467
Internal energy at 298.15 K (Hartree): -476.209865
Enthalpy at 298.15 K (Hartree): -476.208921
Free energy at 298.15 K (Hartree): -476.256117
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1697.7582299681
Atomization energy at 298.15 K (kcal/mol): -1707.729975487
Atomization enthalpy at 298.15 K (kcal/mol): -1717.8058875
Atomization free energy at 298.15 K (kcal/mol): -1577.366863264