Molecule SMILES: CCc1c(cncn1)O
Rotational constants A, B, C (GHz): 2.73063, 1.47831, 1.03847
Dipole moment mu (Debye): 3.1668
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1146.3505
Zero-point vibrational energy (Hartree): 0.13739
Internal energy at 0 K (Hartree): -418.06811
Internal energy at 298.15 K (Hartree): -418.059914
Enthalpy at 298.15 K (Hartree): -418.05897
Free energy at 298.15 K (Hartree): -418.101167
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1727.527884437
Atomization energy at 298.15 K (kcal/mol): -1737.493982375
Atomization enthalpy at 298.15 K (kcal/mol): -1746.976898383
Atomization free energy at 298.15 K (kcal/mol): -1611.771299207