Molecule SMILES: O=CCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.45206, 1.11298, 0.95805
Dipole moment mu (Debye): 2.5748
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1236.9379
Zero-point vibrational energy (Hartree): 0.146072
Internal energy at 0 K (Hartree): -439.03807
Internal energy at 298.15 K (Hartree): -439.029225
Enthalpy at 298.15 K (Hartree): -439.02828
Free energy at 298.15 K (Hartree): -439.072332
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1720.605832658
Atomization energy at 298.15 K (kcal/mol): -1731.053229999
Atomization enthalpy at 298.15 K (kcal/mol): -1741.128514503
Atomization free energy at 298.15 K (kcal/mol): -1598.971998134