Molecule SMILES: CCn1c(cnc1O)O
Rotational constants A, B, C (GHz): 2.03555, 1.85831, 1.04835
Dipole moment mu (Debye): 1.8798
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1125.3858
Zero-point vibrational energy (Hartree): 0.136046
Internal energy at 0 K (Hartree): -455.184024
Internal energy at 298.15 K (Hartree): -455.174877
Enthalpy at 298.15 K (Hartree): -455.173933
Free energy at 298.15 K (Hartree): -455.218712
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1663.5891099001
Atomization energy at 298.15 K (kcal/mol): -1672.95781927
Atomization enthalpy at 298.15 K (kcal/mol): -1682.440735278
Atomization free energy at 298.15 K (kcal/mol): -1548.599968177