Molecule SMILES: OCC1(O)CC1C1CN1
Rotational constants A, B, C (GHz): 3.12109, 1.03307, 0.89624
Dipole moment mu (Debye): 0.8913
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1345.817
Zero-point vibrational energy (Hartree): 0.170187
Internal energy at 0 K (Hartree): -440.227546
Internal energy at 298.15 K (Hartree): -440.218118
Enthalpy at 298.15 K (Hartree): -440.217174
Free energy at 298.15 K (Hartree): -440.261905
Heat capacity at 298.15 K (cal/mol K): 35.468
Atomization energy at 0 K (kcal/mol): -1839.1611080281
Atomization energy at 298.15 K (kcal/mol): -1851.01977311
Atomization enthalpy at 298.15 K (kcal/mol): -1862.281677133
Atomization free energy at 298.15 K (kcal/mol): -1704.217180105