Molecule SMILES: COCC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.10286, 1.29961, 0.95214
Dipole moment mu (Debye): 4.65
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1322.5852
Zero-point vibrational energy (Hartree): 0.170175
Internal energy at 0 K (Hartree): -403.142652
Internal energy at 298.15 K (Hartree): -403.133025
Enthalpy at 298.15 K (Hartree): -403.132081
Free energy at 298.15 K (Hartree): -403.177674
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1922.5652117451
Atomization energy at 298.15 K (kcal/mol): -1934.2996300451
Atomization enthalpy at 298.15 K (kcal/mol): -1945.561534068
Atomization free energy at 298.15 K (kcal/mol): -1788.2933459611