Molecule SMILES: c1cnn(n1)CCO
Rotational constants A, B, C (GHz): 6.79005, 1.13495, 1.05363
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1090.5874
Zero-point vibrational energy (Hartree): 0.120736
Internal energy at 0 K (Hartree): -395.97608
Internal energy at 298.15 K (Hartree): -395.968518
Enthalpy at 298.15 K (Hartree): -395.967574
Free energy at 298.15 K (Hartree): -396.009281
Heat capacity at 298.15 K (cal/mol K): 26.013
Atomization energy at 0 K (kcal/mol): -1425.022110771
Atomization energy at 298.15 K (kcal/mol): -1433.607688909
Atomization enthalpy at 298.15 K (kcal/mol): -1441.905240416
Atomization free energy at 298.15 K (kcal/mol): -1324.860379209