Molecule SMILES: c1cnn(c1O)CCO
Rotational constants A, B, C (GHz): 2.97834, 1.29829, 0.94111
Dipole moment mu (Debye): 4.4184
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1204.4413
Zero-point vibrational energy (Hartree): 0.137425
Internal energy at 0 K (Hartree): -455.158666
Internal energy at 298.15 K (Hartree): -455.150272
Enthalpy at 298.15 K (Hartree): -455.149328
Free energy at 298.15 K (Hartree): -455.192378
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1647.676736678
Atomization energy at 298.15 K (kcal/mol): -1657.517960325
Atomization enthalpy at 298.15 K (kcal/mol): -1667.0008763331
Atomization free energy at 298.15 K (kcal/mol): -1532.075146171