Molecule SMILES: CN1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.89796, 2.37083, 1.84357
Dipole moment mu (Debye): 2.3847
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 795.0234
Zero-point vibrational energy (Hartree): 0.142555
Internal energy at 0 K (Hartree): -363.823931
Internal energy at 298.15 K (Hartree): -363.816526
Enthalpy at 298.15 K (Hartree): -363.815582
Free energy at 298.15 K (Hartree): -363.855112
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1626.755586618
Atomization energy at 298.15 K (kcal/mol): -1637.2180441751
Atomization enthalpy at 298.15 K (kcal/mol): -1646.701587692
Atomization free energy at 298.15 K (kcal/mol): -1512.571538942