Molecule SMILES: CCCOc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.49888, 0.73936, 0.67214
Dipole moment mu (Debye): 2.7456
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1661.4502
Zero-point vibrational energy (Hartree): 0.149072
Internal energy at 0 K (Hartree): -435.292861
Internal energy at 298.15 K (Hartree): -435.284097
Enthalpy at 298.15 K (Hartree): -435.283153
Free energy at 298.15 K (Hartree): -435.327366
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1719.6143684381
Atomization energy at 298.15 K (kcal/mol): -1730.111966499
Atomization enthalpy at 298.15 K (kcal/mol): -1740.1878785121
Atomization free energy at 298.15 K (kcal/mol): -1597.772828435