Molecule SMILES: COc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.96097, 2.20492, 1.7457
Dipole moment mu (Debye): 3.0194
Isotropic polarizability alpha (Bohr^3): 51.28
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 676.8123
Zero-point vibrational energy (Hartree): 0.092518
Internal energy at 0 K (Hartree): -356.710448
Internal energy at 298.15 K (Hartree): -356.704409
Enthalpy at 298.15 K (Hartree): -356.703465
Free energy at 298.15 K (Hartree): -356.740408
Heat capacity at 298.15 K (cal/mol K): 21.229
Atomization energy at 0 K (kcal/mol): -1162.526310945
Atomization energy at 298.15 K (kcal/mol): -1169.401299549
Atomization enthalpy at 298.15 K (kcal/mol): -1175.92049055
Atomization free energy at 298.15 K (kcal/mol): -1082.828902891