Molecule SMILES: CC1(C(O)C1O)C(N)=O
Rotational constants A, B, C (GHz): 2.61081, 1.20026, 1.12197
Dipole moment mu (Debye): 2.244
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1174.418
Zero-point vibrational energy (Hartree): 0.145296
Internal energy at 0 K (Hartree): -476.234089
Internal energy at 298.15 K (Hartree): -476.224009
Enthalpy at 298.15 K (Hartree): -476.223065
Free energy at 298.15 K (Hartree): -476.268833
Heat capacity at 298.15 K (cal/mol K): 36.899
Atomization energy at 0 K (kcal/mol): -1706.9336665661
Atomization energy at 298.15 K (kcal/mol): -1716.6054627831
Atomization enthalpy at 298.15 K (kcal/mol): -1726.6813747961
Atomization free energy at 298.15 K (kcal/mol): -1585.346267708