Molecule SMILES: CC1C2CC(=N)OC12
Rotational constants A, B, C (GHz): 3.59189, 1.81536, 1.73867
Dipole moment mu (Debye): 2.9639
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 846.6922
Zero-point vibrational energy (Hartree): 0.143577
Internal energy at 0 K (Hartree): -363.87126
Internal energy at 298.15 K (Hartree): -363.864129
Enthalpy at 298.15 K (Hartree): -363.863185
Free energy at 298.15 K (Hartree): -363.90261
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1656.4549600791
Atomization energy at 298.15 K (kcal/mol): -1667.089355102
Atomization enthalpy at 298.15 K (kcal/mol): -1676.572898619
Atomization free energy at 298.15 K (kcal/mol): -1542.376961424