Molecule SMILES: C1CC1(CCO)NC=O
Rotational constants A, B, C (GHz): 2.03038, 1.16193, 0.87964
Dipole moment mu (Debye): 2.7756
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1382.3618
Zero-point vibrational energy (Hartree): 0.169669
Internal energy at 0 K (Hartree): -440.289625
Internal energy at 298.15 K (Hartree): -440.279654
Enthalpy at 298.15 K (Hartree): -440.27871
Free energy at 298.15 K (Hartree): -440.3253
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -1878.1162392391
Atomization energy at 298.15 K (kcal/mol): -1889.6341669341
Atomization enthalpy at 298.15 K (kcal/mol): -1900.896070957
Atomization free energy at 298.15 K (kcal/mol): -1743.9981131601