Molecule SMILES: C(OCC1CO1)C1CN1
Rotational constants A, B, C (GHz): 6.71101, 0.57204, 0.56316
Dipole moment mu (Debye): 3.6355
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1980.8171
Zero-point vibrational energy (Hartree): 0.169828
Internal energy at 0 K (Hartree): -440.21216
Internal energy at 298.15 K (Hartree): -440.202718
Enthalpy at 298.15 K (Hartree): -440.201774
Free energy at 298.15 K (Hartree): -440.24832
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -1829.5062545541
Atomization energy at 298.15 K (kcal/mol): -1841.3561345101
Atomization enthalpy at 298.15 K (kcal/mol): -1852.618038533
Atomization free energy at 298.15 K (kcal/mol): -1695.69247034