Molecule SMILES: Cc1cnn(c1O)C
Rotational constants A, B, C (GHz): 3.49515, 2.00252, 1.2939
Dipole moment mu (Debye): 2.7101
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 929.1211
Zero-point vibrational energy (Hartree): 0.130397
Internal energy at 0 K (Hartree): -379.945764
Internal energy at 298.15 K (Hartree): -379.937171
Enthalpy at 298.15 K (Hartree): -379.936226
Free energy at 298.15 K (Hartree): -379.979517
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1554.602719271
Atomization energy at 298.15 K (kcal/mol): -1563.430515883
Atomization enthalpy at 298.15 K (kcal/mol): -1572.320435886
Atomization free energy at 298.15 K (kcal/mol): -1448.40999871