Molecule SMILES: CCC1(CC1C=O)C#N
Rotational constants A, B, C (GHz): 2.3837, 1.09983, 0.90055
Dipole moment mu (Debye): 4.0004
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1341.6267
Zero-point vibrational energy (Hartree): 0.145667
Internal energy at 0 K (Hartree): -401.965514
Internal energy at 298.15 K (Hartree): -401.955969
Enthalpy at 298.15 K (Hartree): -401.955025
Free energy at 298.15 K (Hartree): -402.000356
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1811.7521424171
Atomization energy at 298.15 K (kcal/mol): -1821.7609109671
Atomization enthalpy at 298.15 K (kcal/mol): -1831.83682298
Atomization free energy at 298.15 K (kcal/mol): -1690.7382867851