Molecule SMILES: C1C(CO1)(CO)NC=O
Rotational constants A, B, C (GHz): 2.03423, 1.52763, 1.09362
Dipole moment mu (Debye): 3.2926
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1146.8688
Zero-point vibrational energy (Hartree): 0.146581
Internal energy at 0 K (Hartree): -476.212048
Internal energy at 298.15 K (Hartree): -476.202661
Enthalpy at 298.15 K (Hartree): -476.201717
Free energy at 298.15 K (Hartree): -476.246828
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1693.1027406971
Atomization energy at 298.15 K (kcal/mol): -1703.209400651
Atomization enthalpy at 298.15 K (kcal/mol): -1713.285312664
Atomization free energy at 298.15 K (kcal/mol): -1571.537932163