Molecule SMILES: CCc1cc(ncn1)O
Rotational constants A, B, C (GHz): 3.56507, 1.12988, 0.9134
Dipole moment mu (Debye): 1.0898
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1275.8656
Zero-point vibrational energy (Hartree): 0.138115
Internal energy at 0 K (Hartree): -418.088354
Internal energy at 298.15 K (Hartree): -418.080345
Enthalpy at 298.15 K (Hartree): -418.079401
Free energy at 298.15 K (Hartree): -418.12156
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1740.231176633
Atomization energy at 298.15 K (kcal/mol): -1750.3146187541
Atomization enthalpy at 298.15 K (kcal/mol): -1759.797534762
Atomization free energy at 298.15 K (kcal/mol): -1624.568090244