Molecule SMILES: CC1CC1(CC=O)C#N
Rotational constants A, B, C (GHz): 1.8826, 1.32959, 0.91125
Dipole moment mu (Debye): 3.8067
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1313.9585
Zero-point vibrational energy (Hartree): 0.145242
Internal energy at 0 K (Hartree): -401.962808
Internal energy at 298.15 K (Hartree): -401.953095
Enthalpy at 298.15 K (Hartree): -401.952151
Free energy at 298.15 K (Hartree): -401.998453
Heat capacity at 298.15 K (cal/mol K): 34.126
Atomization energy at 0 K (kcal/mol): -1810.0541030631
Atomization energy at 298.15 K (kcal/mol): -1819.9574501011
Atomization enthalpy at 298.15 K (kcal/mol): -1830.033362114
Atomization free energy at 298.15 K (kcal/mol): -1689.5441371581