Molecule SMILES: CCC1CC1OCC#N
Rotational constants A, B, C (GHz): 3.14812, 0.84576, 0.79403
Dipole moment mu (Debye): 3.151
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1541.9174
Zero-point vibrational energy (Hartree): 0.169318
Internal energy at 0 K (Hartree): -403.136205
Internal energy at 298.15 K (Hartree): -403.126328
Enthalpy at 298.15 K (Hartree): -403.125384
Free energy at 298.15 K (Hartree): -403.17223
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1918.5196612221
Atomization energy at 298.15 K (kcal/mol): -1930.0972022721
Atomization enthalpy at 298.15 K (kcal/mol): -1941.359106295
Atomization free energy at 298.15 K (kcal/mol): -1784.8771869651