Molecule SMILES: c1cnn(c1)CCO
Rotational constants A, B, C (GHz): 6.6014, 1.10784, 1.02091
Dipole moment mu (Debye): 1.0263
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1129.0027
Zero-point vibrational energy (Hartree): 0.132427
Internal energy at 0 K (Hartree): -379.933044
Internal energy at 298.15 K (Hartree): -379.925419
Enthalpy at 298.15 K (Hartree): -379.924475
Free energy at 298.15 K (Hartree): -379.966024
Heat capacity at 298.15 K (cal/mol K): 27.175
Atomization energy at 0 K (kcal/mol): -1546.620804791
Atomization energy at 298.15 K (kcal/mol): -1556.056030115
Atomization enthalpy at 298.15 K (kcal/mol): -1564.946577627
Atomization free energy at 298.15 K (kcal/mol): -1439.943019773