Molecule SMILES: CC1OCC(O1)C(N)=O
Rotational constants A, B, C (GHz): 3.51307, 1.17291, 1.00936
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1202.9906
Zero-point vibrational energy (Hartree): 0.147422
Internal energy at 0 K (Hartree): -476.264094
Internal energy at 298.15 K (Hartree): -476.255097
Enthalpy at 298.15 K (Hartree): -476.254153
Free energy at 298.15 K (Hartree): -476.298594
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1725.7620741111
Atomization energy at 298.15 K (kcal/mol): -1736.113462575
Atomization enthalpy at 298.15 K (kcal/mol): -1746.189374588
Atomization free energy at 298.15 K (kcal/mol): -1604.021563057