Molecule SMILES: Cn1c(cnn1)CCO
Rotational constants A, B, C (GHz): 2.87997, 1.26255, 0.98669
Dipole moment mu (Debye): 5.9235
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1210.0845
Zero-point vibrational energy (Hartree): 0.148559
Internal energy at 0 K (Hartree): -435.263259
Internal energy at 298.15 K (Hartree): -435.254359
Enthalpy at 298.15 K (Hartree): -435.253415
Free energy at 298.15 K (Hartree): -435.297447
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1701.03884702
Atomization energy at 298.15 K (kcal/mol): -1711.451103857
Atomization enthalpy at 298.15 K (kcal/mol): -1721.52701587
Atomization free energy at 298.15 K (kcal/mol): -1578.998386664