Molecule SMILES: c1cn(cc1O)CCO
Rotational constants A, B, C (GHz): 4.7195, 0.78393, 0.71413
Dipole moment mu (Debye): 1.8557
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1553.5218
Zero-point vibrational energy (Hartree): 0.147373
Internal energy at 0 K (Hartree): -439.101727
Internal energy at 298.15 K (Hartree): -439.092367
Enthalpy at 298.15 K (Hartree): -439.091423
Free energy at 298.15 K (Hartree): -439.136795
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -1760.551173071
Atomization energy at 298.15 K (kcal/mol): -1770.6754032771
Atomization enthalpy at 298.15 K (kcal/mol): -1780.75131529
Atomization free energy at 298.15 K (kcal/mol): -1639.4231108011