Molecule SMILES: OCC1(O)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.93445, 1.27832, 1.14255
Dipole moment mu (Debye): 3.9358
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1095.8329
Zero-point vibrational energy (Hartree): 0.147255
Internal energy at 0 K (Hartree): -438.967207
Internal energy at 298.15 K (Hartree): -438.95938
Enthalpy at 298.15 K (Hartree): -438.958436
Free energy at 298.15 K (Hartree): -438.999303
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1676.138662391
Atomization energy at 298.15 K (kcal/mol): -1687.224863894
Atomization enthalpy at 298.15 K (kcal/mol): -1697.300775907
Atomization free energy at 298.15 K (kcal/mol): -1553.145643373