Molecule SMILES: CCOc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.54982, 1.20031, 1.04923
Dipole moment mu (Debye): 2.8188
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1094.3149
Zero-point vibrational energy (Hartree): 0.120644
Internal energy at 0 K (Hartree): -396.004563
Internal energy at 298.15 K (Hartree): -395.997173
Enthalpy at 298.15 K (Hartree): -395.996228
Free energy at 298.15 K (Hartree): -396.036803
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1442.895449618
Atomization energy at 298.15 K (kcal/mol): -1451.588959304
Atomization enthalpy at 298.15 K (kcal/mol): -1459.885883302
Atomization free energy at 298.15 K (kcal/mol): -1342.130681907