Molecule SMILES: CC1OC(C1O)C(N)=O
Rotational constants A, B, C (GHz): 2.99947, 1.18666, 0.91456
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1266.1159
Zero-point vibrational energy (Hartree): 0.14614
Internal energy at 0 K (Hartree): -476.240438
Internal energy at 298.15 K (Hartree): -476.230825
Enthalpy at 298.15 K (Hartree): -476.229881
Free energy at 298.15 K (Hartree): -476.275511
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -1710.9177212071
Atomization energy at 298.15 K (kcal/mol): -1720.882564127
Atomization enthalpy at 298.15 K (kcal/mol): -1730.95847614
Atomization free energy at 298.15 K (kcal/mol): -1589.53677281