Molecule SMILES: CC1CC=CNC(=O)O1
Rotational constants A, B, C (GHz): 2.20704, 1.72538, 1.02675
Dipole moment mu (Debye): 3.9861
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1153.0968
Zero-point vibrational energy (Hartree): 0.14916
Internal energy at 0 K (Hartree): -439.141019
Internal energy at 298.15 K (Hartree): -439.132735
Enthalpy at 298.15 K (Hartree): -439.131791
Free energy at 298.15 K (Hartree): -439.174001
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1785.207256699
Atomization energy at 298.15 K (kcal/mol): -1796.0066865891
Atomization enthalpy at 298.15 K (kcal/mol): -1806.0825986021
Atomization free energy at 298.15 K (kcal/mol): -1662.770210655