Molecule SMILES: NCC1(NCC1O)C#N
Rotational constants A, B, C (GHz): 2.0078, 1.49707, 1.17132
Dipole moment mu (Debye): 4.2059
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1139.2637
Zero-point vibrational energy (Hartree): 0.148254
Internal energy at 0 K (Hartree): -435.23765
Internal energy at 298.15 K (Hartree): -435.228246
Enthalpy at 298.15 K (Hartree): -435.227301
Free energy at 298.15 K (Hartree): -435.272058
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -1684.968969039
Atomization energy at 298.15 K (kcal/mol): -1695.06496134
Atomization enthalpy at 298.15 K (kcal/mol): -1705.140245844
Atomization free energy at 298.15 K (kcal/mol): -1563.066560663