Molecule SMILES: c1c(nc2n1CC2)O
Rotational constants A, B, C (GHz): 6.48913, 1.64071, 1.3384
Dipole moment mu (Debye): 3.0015
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 868.4927
Zero-point vibrational energy (Hartree): 0.10958
Internal energy at 0 K (Hartree): -378.723993
Internal energy at 298.15 K (Hartree): -378.717537
Enthalpy at 298.15 K (Hartree): -378.716593
Free energy at 298.15 K (Hartree): -378.754647
Heat capacity at 298.15 K (cal/mol K): 24.437
Atomization energy at 0 K (kcal/mol): -1415.782040746
Atomization energy at 298.15 K (kcal/mol): -1424.173718603
Atomization enthalpy at 298.15 K (kcal/mol): -1431.878274105
Atomization free energy at 298.15 K (kcal/mol): -1321.015631566