Molecule SMILES: CCn1c(c(nn1)O)O
Rotational constants A, B, C (GHz): 3.1125, 1.30448, 0.99436
Dipole moment mu (Debye): 3.0725
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1173.0957
Zero-point vibrational energy (Hartree): 0.123829
Internal energy at 0 K (Hartree): -471.200371
Internal energy at 298.15 K (Hartree): -471.191352
Enthalpy at 298.15 K (Hartree): -471.190408
Free energy at 298.15 K (Hartree): -471.234478
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1525.242828179
Atomization energy at 298.15 K (kcal/mol): -1533.802678448
Atomization enthalpy at 298.15 K (kcal/mol): -1542.692598451
Atomization free energy at 298.15 K (kcal/mol): -1416.266477694