Molecule SMILES: OCC1(NCC1O)C#N
Rotational constants A, B, C (GHz): 1.96517, 1.50088, 1.18504
Dipole moment mu (Debye): 4.4171
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1118.8038
Zero-point vibrational energy (Hartree): 0.135766
Internal energy at 0 K (Hartree): -455.117071
Internal energy at 298.15 K (Hartree): -455.107883
Enthalpy at 298.15 K (Hartree): -455.106939
Free energy at 298.15 K (Hartree): -455.151713
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1621.5754998231
Atomization energy at 298.15 K (kcal/mol): -1630.918481324
Atomization enthalpy at 298.15 K (kcal/mol): -1640.401397332
Atomization free energy at 298.15 K (kcal/mol): -1506.557492686