Molecule SMILES: COc1cn[nH]n1
Rotational constants A, B, C (GHz): 8.08545, 2.12171, 1.6987
Dipole moment mu (Debye): 1.3752
Isotropic polarizability alpha (Bohr^3): 51.63
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 689.187
Zero-point vibrational energy (Hartree): 0.092279
Internal energy at 0 K (Hartree): -356.68654
Internal energy at 298.15 K (Hartree): -356.680403
Enthalpy at 298.15 K (Hartree): -356.679459
Free energy at 298.15 K (Hartree): -356.716664
Heat capacity at 298.15 K (cal/mol K): 21.434
Atomization energy at 0 K (kcal/mol): -1147.523825773
Atomization energy at 298.15 K (kcal/mol): -1154.337318495
Atomization enthalpy at 298.15 K (kcal/mol): -1160.856509496
Atomization free energy at 298.15 K (kcal/mol): -1067.929329195