Molecule SMILES: CC1=NC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.8163, 1.56172, 1.32357
Dipole moment mu (Debye): 1.0291
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 962.6687
Zero-point vibrational energy (Hartree): 0.142534
Internal energy at 0 K (Hartree): -363.877012
Internal energy at 298.15 K (Hartree): -363.869488
Enthalpy at 298.15 K (Hartree): -363.868544
Free energy at 298.15 K (Hartree): -363.908969
Heat capacity at 298.15 K (cal/mol K): 28.109
Atomization energy at 0 K (kcal/mol): -1660.064391847
Atomization energy at 298.15 K (kcal/mol): -1670.452175833
Atomization enthalpy at 298.15 K (kcal/mol): -1679.93571935
Atomization free energy at 298.15 K (kcal/mol): -1546.367291155