Molecule SMILES: OC1C2CNC2=CC1=O
Rotational constants A, B, C (GHz): 3.1549, 1.54475, 1.16682
Dipole moment mu (Debye): 3.8794
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1021.1956
Zero-point vibrational energy (Hartree): 0.126287
Internal energy at 0 K (Hartree): -437.876762
Internal energy at 298.15 K (Hartree): -437.869379
Enthalpy at 298.15 K (Hartree): -437.868435
Free energy at 298.15 K (Hartree): -437.908718
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1619.7262308
Atomization energy at 298.15 K (kcal/mol): -1629.313940811
Atomization enthalpy at 298.15 K (kcal/mol): -1638.203860814
Atomization free energy at 298.15 K (kcal/mol): -1510.0163222941