Molecule SMILES: CCC1CC11COC1=N
Rotational constants A, B, C (GHz): 3.46274, 0.97088, 0.87558
Dipole moment mu (Debye): 2.7784
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1408.0215
Zero-point vibrational energy (Hartree): 0.170679
Internal energy at 0 K (Hartree): -403.139886
Internal energy at 298.15 K (Hartree): -403.130838
Enthalpy at 298.15 K (Hartree): -403.129894
Free energy at 298.15 K (Hartree): -403.174021
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1920.8295218511
Atomization energy at 298.15 K (kcal/mol): -1932.9272678621
Atomization enthalpy at 298.15 K (kcal/mol): -1944.189171885
Atomization free energy at 298.15 K (kcal/mol): -1786.0010555841