Molecule SMILES: CC1CC(O1)C(=O)C#N
Rotational constants A, B, C (GHz): 4.11484, 0.95021, 0.83729
Dipole moment mu (Debye): 3.9901
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1353.3098
Zero-point vibrational energy (Hartree): 0.122235
Internal energy at 0 K (Hartree): -437.885761
Internal energy at 298.15 K (Hartree): -437.876736
Enthalpy at 298.15 K (Hartree): -437.875792
Free energy at 298.15 K (Hartree): -437.92092
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1625.3731842911
Atomization energy at 298.15 K (kcal/mol): -1633.930524524
Atomization enthalpy at 298.15 K (kcal/mol): -1642.820444527
Atomization free energy at 298.15 K (kcal/mol): -1517.6731871121