Molecule SMILES: CC1(NCC1O)C#N
Rotational constants A, B, C (GHz): 3.08574, 1.75349, 1.5332
Dipole moment mu (Debye): 3.1415
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 889.8453
Zero-point vibrational energy (Hartree): 0.130296
Internal energy at 0 K (Hartree): -379.908957
Internal energy at 298.15 K (Hartree): -379.900792
Enthalpy at 298.15 K (Hartree): -379.899848
Free energy at 298.15 K (Hartree): -379.941344
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1531.505995508
Atomization energy at 298.15 K (kcal/mol): -1540.6023659721
Atomization enthalpy at 298.15 K (kcal/mol): -1549.492913484
Atomization free energy at 298.15 K (kcal/mol): -1424.456097653