Molecule SMILES: CCn1c(c(cn1)O)O
Rotational constants A, B, C (GHz): 3.0727, 1.27011, 0.97432
Dipole moment mu (Debye): 2.189
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1209.7214
Zero-point vibrational energy (Hartree): 0.13578
Internal energy at 0 K (Hartree): -455.156301
Internal energy at 298.15 K (Hartree): -455.147118
Enthalpy at 298.15 K (Hartree): -455.146174
Free energy at 298.15 K (Hartree): -455.190819
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1646.192677893
Atomization energy at 298.15 K (kcal/mol): -1655.538796939
Atomization enthalpy at 298.15 K (kcal/mol): -1665.021712947
Atomization free energy at 298.15 K (kcal/mol): -1531.09685964