Molecule SMILES: CCOc1nc([nH]n1)C
Rotational constants A, B, C (GHz): 6.39828, 0.82388, 0.73999
Dipole moment mu (Debye): 2.8957
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1554.4515
Zero-point vibrational energy (Hartree): 0.147945
Internal energy at 0 K (Hartree): -435.304448
Internal energy at 298.15 K (Hartree): -435.295145
Enthalpy at 298.15 K (Hartree): -435.294201
Free energy at 298.15 K (Hartree): -435.33993
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1726.885315221
Atomization energy at 298.15 K (kcal/mol): -1737.044685931
Atomization enthalpy at 298.15 K (kcal/mol): -1747.120597944
Atomization free energy at 298.15 K (kcal/mol): -1605.6568515111