Molecule SMILES: CC1(CN1)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.59292, 1.23462, 1.10262
Dipole moment mu (Debye): 1.8959
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1234.3449
Zero-point vibrational energy (Hartree): 0.193487
Internal energy at 0 K (Hartree): -404.30516
Internal energy at 298.15 K (Hartree): -404.295437
Enthalpy at 298.15 K (Hartree): -404.294493
Free energy at 298.15 K (Hartree): -404.339616
Heat capacity at 298.15 K (cal/mol K): 37.182
Atomization energy at 0 K (kcal/mol): -2024.197824403
Atomization energy at 298.15 K (kcal/mol): -2037.6491073271
Atomization enthalpy at 298.15 K (kcal/mol): -2050.09700336
Atomization free energy at 298.15 K (kcal/mol): -1876.199826753