Molecule SMILES: CC1C=CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.11419, 1.89048, 1.20503
Dipole moment mu (Debye): 3.5165
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1054.3826
Zero-point vibrational energy (Hartree): 0.148888
Internal energy at 0 K (Hartree): -439.138103
Internal energy at 298.15 K (Hartree): -439.129797
Enthalpy at 298.15 K (Hartree): -439.128853
Free energy at 298.15 K (Hartree): -439.170706
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1783.377440455
Atomization energy at 298.15 K (kcal/mol): -1794.1630651471
Atomization enthalpy at 298.15 K (kcal/mol): -1804.23897716
Atomization free energy at 298.15 K (kcal/mol): -1660.7025685