Molecule SMILES: CN1CC2=CC(O)CC12
Rotational constants A, B, C (GHz): 4.0488, 1.08092, 0.92891
Dipole moment mu (Debye): 1.8169
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1297.0403
Zero-point vibrational energy (Hartree): 0.171349
Internal energy at 0 K (Hartree): -403.107366
Internal energy at 298.15 K (Hartree): -403.099
Enthalpy at 298.15 K (Hartree): -403.098056
Free energy at 298.15 K (Hartree): -403.140109
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1900.4229291711
Atomization energy at 298.15 K (kcal/mol): -1912.94863632
Atomization enthalpy at 298.15 K (kcal/mol): -1924.210540343
Atomization free energy at 298.15 K (kcal/mol): -1764.720970376