Molecule SMILES: CC12NC1C=CC2CO
Rotational constants A, B, C (GHz): 2.51547, 1.41156, 1.08947
Dipole moment mu (Debye): 2.0413
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1175.7578
Zero-point vibrational energy (Hartree): 0.171366
Internal energy at 0 K (Hartree): -403.126471
Internal energy at 298.15 K (Hartree): -403.117692
Enthalpy at 298.15 K (Hartree): -403.116748
Free energy at 298.15 K (Hartree): -403.159709
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1912.411488616
Atomization energy at 298.15 K (kcal/mol): -1924.678034548
Atomization enthalpy at 298.15 K (kcal/mol): -1935.939938571
Atomization free energy at 298.15 K (kcal/mol): -1777.0201467761