Molecule SMILES: Cn1cc(nn1)CCO
Rotational constants A, B, C (GHz): 5.5946, 0.74734, 0.70239
Dipole moment mu (Debye): 3.5685
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1608.7707
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -435.264595
Internal energy at 298.15 K (Hartree): -435.255316
Enthalpy at 298.15 K (Hartree): -435.254372
Free energy at 298.15 K (Hartree): -435.300092
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1701.877199044
Atomization energy at 298.15 K (kcal/mol): -1712.05162997
Atomization enthalpy at 298.15 K (kcal/mol): -1722.127541983
Atomization free energy at 298.15 K (kcal/mol): -1580.658147969