Molecule SMILES: CC1(CN1)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.84463, 1.20564, 0.95641
Dipole moment mu (Debye): 2.6269
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1305.5558
Zero-point vibrational energy (Hartree): 0.193925
Internal energy at 0 K (Hartree): -404.310775
Internal energy at 298.15 K (Hartree): -404.301337
Enthalpy at 298.15 K (Hartree): -404.300393
Free energy at 298.15 K (Hartree): -404.344987
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -2027.721287438
Atomization energy at 298.15 K (kcal/mol): -2041.351410427
Atomization enthalpy at 298.15 K (kcal/mol): -2053.79930646
Atomization free energy at 298.15 K (kcal/mol): -1879.570177592