Molecule SMILES: CN(C=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.65028, 1.1203, 0.99317
Dipole moment mu (Debye): 2.0913
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1208.3061
Zero-point vibrational energy (Hartree): 0.147074
Internal energy at 0 K (Hartree): -439.027833
Internal energy at 298.15 K (Hartree): -439.019461
Enthalpy at 298.15 K (Hartree): -439.018517
Free energy at 298.15 K (Hartree): -439.061524
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1714.182023025
Atomization energy at 298.15 K (kcal/mol): -1724.926232123
Atomization enthalpy at 298.15 K (kcal/mol): -1735.002144136
Atomization free energy at 298.15 K (kcal/mol): -1592.189880862