Molecule SMILES: CC1CC11COC=N1
Rotational constants A, B, C (GHz): 4.26546, 1.62365, 1.42332
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 920.7621
Zero-point vibrational energy (Hartree): 0.14301
Internal energy at 0 K (Hartree): -363.866516
Internal energy at 298.15 K (Hartree): -363.859148
Enthalpy at 298.15 K (Hartree): -363.858204
Free energy at 298.15 K (Hartree): -363.898236
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1653.478057383
Atomization energy at 298.15 K (kcal/mol): -1663.9637327731
Atomization enthalpy at 298.15 K (kcal/mol): -1673.44727629
Atomization free energy at 298.15 K (kcal/mol): -1539.6322370581