Molecule SMILES: CC1=CC(=N)OC2CC12
Rotational constants A, B, C (GHz): 2.49374, 1.66328, 1.08858
Dipole moment mu (Debye): 3.8662
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1120.7086
Zero-point vibrational energy (Hartree): 0.148736
Internal energy at 0 K (Hartree): -401.964042
Internal energy at 298.15 K (Hartree): -401.956141
Enthalpy at 298.15 K (Hartree): -401.955197
Free energy at 298.15 K (Hartree): -401.996435
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1810.828449169
Atomization energy at 298.15 K (kcal/mol): -1821.868842515
Atomization enthalpy at 298.15 K (kcal/mol): -1831.944754528
Atomization free energy at 298.15 K (kcal/mol): -1688.2778239961