Molecule SMILES: CC1(CCCC1O)C#N
Rotational constants A, B, C (GHz): 2.12118, 1.59583, 1.29511
Dipole moment mu (Debye): 3.8237
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1095.9347
Zero-point vibrational energy (Hartree): 0.171188
Internal energy at 0 K (Hartree): -403.182731
Internal energy at 298.15 K (Hartree): -403.173359
Enthalpy at 298.15 K (Hartree): -403.172415
Free energy at 298.15 K (Hartree): -403.21677
Heat capacity at 298.15 K (cal/mol K): 34.95
Atomization energy at 0 K (kcal/mol): -1947.7151449561
Atomization energy at 298.15 K (kcal/mol): -1959.6095780511
Atomization enthalpy at 298.15 K (kcal/mol): -1970.871482074
Atomization free energy at 298.15 K (kcal/mol): -1812.8264378251