Molecule SMILES: O=CCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 4.41437, 0.74172, 0.70586
Dipole moment mu (Debye): 3.0718
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1572.4433
Zero-point vibrational energy (Hartree): 0.146771
Internal energy at 0 K (Hartree): -401.963275
Internal energy at 298.15 K (Hartree): -401.954223
Enthalpy at 298.15 K (Hartree): -401.953278
Free energy at 298.15 K (Hartree): -401.998692
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1810.3471497661
Atomization energy at 298.15 K (kcal/mol): -1820.6652802531
Atomization enthalpy at 298.15 K (kcal/mol): -1830.740564757
Atomization free energy at 298.15 K (kcal/mol): -1689.6941118091