Molecule SMILES: OC1CC11COC1=N
Rotational constants A, B, C (GHz): 3.74874, 1.66789, 1.39516
Dipole moment mu (Debye): 2.8756
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 898.679
Zero-point vibrational energy (Hartree): 0.118596
Internal energy at 0 K (Hartree): -399.771846
Internal energy at 298.15 K (Hartree): -399.764432
Enthalpy at 298.15 K (Hartree): -399.763488
Free energy at 298.15 K (Hartree): -399.803542
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1457.738547504
Atomization energy at 298.15 K (kcal/mol): -1466.4176244831
Atomization enthalpy at 298.15 K (kcal/mol): -1474.71517599
Atomization free energy at 298.15 K (kcal/mol): -1356.9926050631