Molecule SMILES: CC1(CO1)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.4152, 1.42545, 1.11591
Dipole moment mu (Debye): 4.5994
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1138.603
Zero-point vibrational energy (Hartree): 0.145403
Internal energy at 0 K (Hartree): -476.234045
Internal energy at 298.15 K (Hartree): -476.224426
Enthalpy at 298.15 K (Hartree): -476.223481
Free energy at 298.15 K (Hartree): -476.268738
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1706.9060561701
Atomization energy at 298.15 K (kcal/mol): -1716.867134036
Atomization enthalpy at 298.15 K (kcal/mol): -1726.94241854
Atomization free energy at 298.15 K (kcal/mol): -1585.286654353