Molecule SMILES: CC1=CC2C(O)CN2C1
Rotational constants A, B, C (GHz): 3.05645, 1.31243, 1.09416
Dipole moment mu (Debye): 1.0624
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1181.1137
Zero-point vibrational energy (Hartree): 0.171617
Internal energy at 0 K (Hartree): -403.132835
Internal energy at 298.15 K (Hartree): -403.124383
Enthalpy at 298.15 K (Hartree): -403.123439
Free energy at 298.15 K (Hartree): -403.1658
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1916.4049558921
Atomization energy at 298.15 K (kcal/mol): -1928.8766972671
Atomization enthalpy at 298.15 K (kcal/mol): -1940.13860129
Atomization free energy at 298.15 K (kcal/mol): -1780.842304095