Molecule SMILES: C(C1CO1)C1=CNC=C1
Rotational constants A, B, C (GHz): 5.0068, 0.91256, 0.80815
Dipole moment mu (Debye): 2.7061
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1397.2013
Zero-point vibrational energy (Hartree): 0.14913
Internal energy at 0 K (Hartree): -401.959691
Internal energy at 298.15 K (Hartree): -401.951584
Enthalpy at 298.15 K (Hartree): -401.95064
Free energy at 298.15 K (Hartree): -401.993389
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1808.0981575101
Atomization energy at 298.15 K (kcal/mol): -1819.0092840021
Atomization enthalpy at 298.15 K (kcal/mol): -1829.085196015
Atomization free energy at 298.15 K (kcal/mol): -1686.366431582